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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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/aptamer-46eed5dd/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/aptamer-46eed5dd/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: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -161.388738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.388738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.388738 (E_RNA) where: Base-Base interactions energy: -68.515 where: short stacking energy: -67.349 Base-Backbone interact. energy: -0.711 local terms energy: -92.162770 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.286 tors. eta vs tors. theta energy: -11.208 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: 3 Temperature: 1.100000 Total energy: -251.296501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.296501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.296501 (E_RNA) where: Base-Base interactions energy: -156.485 where: short stacking energy: -68.495 Base-Backbone interact. energy: -0.302 local terms energy: -94.509039 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.189 flat angles P-C4'-P energy: -9.145 tors. eta vs tors. theta energy: -20.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -180.554855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.554855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.554855 (E_RNA) where: Base-Base interactions energy: -91.177 where: short stacking energy: -55.413 Base-Backbone interact. energy: -1.899 local terms energy: -87.478114 where: bonds (distance) C4'-P energy: -19.712 bonds (distance) P-C4' energy: -22.655 flat angles C4'-P-C4' energy: -24.404 flat angles P-C4'-P energy: -14.729 tors. eta vs tors. theta energy: -5.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -278.043807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.043807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.043807 (E_RNA) where: Base-Base interactions energy: -176.401 where: short stacking energy: -77.318 Base-Backbone interact. energy: -0.372 local terms energy: -101.271381 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -21.786 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -8.982 tors. eta vs tors. theta energy: -22.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -224.645073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.645073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.645073 (E_RNA) where: Base-Base interactions energy: -143.711 where: short stacking energy: -68.070 Base-Backbone interact. energy: -0.030 local terms energy: -80.904121 where: bonds (distance) C4'-P energy: -19.660 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -6.712 tors. eta vs tors. theta energy: -13.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 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: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -134.420920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.420920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.420920 (E_RNA) where: Base-Base interactions energy: -70.054 where: short stacking energy: -30.582 Base-Backbone interact. energy: 0.112 local terms energy: -64.479069 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -15.849 flat angles C4'-P-C4' energy: -12.387 flat angles P-C4'-P energy: -18.296 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: 4 Temperature: 1.350000 Total energy: -109.801962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.801962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.801962 (E_RNA) where: Base-Base interactions energy: -50.542 where: short stacking energy: -44.482 Base-Backbone interact. energy: -0.466 local terms energy: -58.793937 where: bonds (distance) C4'-P energy: -12.955 bonds (distance) P-C4' energy: -17.745 flat angles C4'-P-C4' energy: -15.454 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: 0.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -288.255030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.255030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.255030 (E_RNA) where: Base-Base interactions energy: -174.393 where: short stacking energy: -89.727 Base-Backbone interact. energy: -0.178 local terms energy: -113.683827 where: bonds (distance) C4'-P energy: -25.384 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -21.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 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: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -340.398106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.398106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.398106 (E_RNA) where: Base-Base interactions energy: -233.550 where: short stacking energy: -88.076 Base-Backbone interact. energy: -0.885 local terms energy: -105.962781 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -18.399 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -29.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -258.847561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.847561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.847561 (E_RNA) where: Base-Base interactions energy: -164.068 where: short stacking energy: -74.591 Base-Backbone interact. energy: 0.339 local terms energy: -95.118455 where: bonds (distance) C4'-P energy: -24.100 bonds (distance) P-C4' energy: -26.045 flat angles C4'-P-C4' energy: -16.582 flat angles P-C4'-P energy: -14.299 tors. eta vs tors. theta energy: -14.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -143.180157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180157 (E_RNA) where: Base-Base interactions energy: -74.305 where: short stacking energy: -48.249 Base-Backbone interact. energy: -0.454 local terms energy: -68.420634 where: bonds (distance) C4'-P energy: -18.515 bonds (distance) P-C4' energy: -12.591 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -1.934 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: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -125.117899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.117899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.117899 (E_RNA) where: Base-Base interactions energy: -55.145 where: short stacking energy: -34.799 Base-Backbone interact. energy: -0.130 local terms energy: -69.842321 where: bonds (distance) C4'-P energy: -12.554 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -14.848 flat angles P-C4'-P energy: -16.875 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: 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: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -113.193744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.193744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.193744 (E_RNA) where: Base-Base interactions energy: -45.720 where: short stacking energy: -23.961 Base-Backbone interact. energy: -0.279 local terms energy: -67.194936 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -18.141 flat angles C4'-P-C4' energy: -19.722 flat angles P-C4'-P energy: -7.469 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -296.378691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.378691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.378691 (E_RNA) where: Base-Base interactions energy: -194.751 where: short stacking energy: -85.551 Base-Backbone interact. energy: -0.797 local terms energy: -100.830835 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -10.133 tors. eta vs tors. theta energy: -21.020 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: 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: 5 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -350.903384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903384 (E_RNA) where: Base-Base interactions energy: -232.341 where: short stacking energy: -97.133 Base-Backbone interact. energy: -0.126 local terms energy: -118.436309 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -21.037 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -34.784 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: 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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -288.533187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.533187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.533187 (E_RNA) where: Base-Base interactions energy: -189.170 where: short stacking energy: -74.243 Base-Backbone interact. energy: -0.649 local terms energy: -98.713940 where: bonds (distance) C4'-P energy: -19.524 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -188.171791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.171791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.171791 (E_RNA) where: Base-Base interactions energy: -95.654 where: short stacking energy: -56.298 Base-Backbone interact. energy: -0.268 local terms energy: -92.249476 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -22.939 flat angles P-C4'-P energy: -13.350 tors. eta vs tors. theta energy: -12.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -138.581504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.581504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.581504 (E_RNA) where: Base-Base interactions energy: -60.743 where: short stacking energy: -44.241 Base-Backbone interact. energy: -0.325 local terms energy: -77.514142 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -16.933 flat angles P-C4'-P energy: -12.638 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: 8, replica: 9 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -130.026850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.026850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.026850 (E_RNA) where: Base-Base interactions energy: -57.873 where: short stacking energy: -49.905 Base-Backbone interact. energy: -1.777 local terms energy: -70.376383 where: bonds (distance) C4'-P energy: -4.577 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -19.031 flat angles P-C4'-P energy: -8.374 tors. eta vs tors. theta energy: -15.175 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -115.079231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.079231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.079231 (E_RNA) where: Base-Base interactions energy: -53.418 where: short stacking energy: -35.221 Base-Backbone interact. energy: 0.752 local terms energy: -62.413786 where: bonds (distance) C4'-P energy: -16.987 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -13.668 flat angles P-C4'-P energy: -8.070 tors. eta vs tors. theta energy: 0.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -294.208524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.208524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.208524 (E_RNA) where: Base-Base interactions energy: -189.744 where: short stacking energy: -69.747 Base-Backbone interact. energy: -0.319 local terms energy: -104.145482 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -21.064 flat angles C4'-P-C4' energy: -21.106 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -23.304 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: 5 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -339.059741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.059741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.059741 (E_RNA) where: Base-Base interactions energy: -219.473 where: short stacking energy: -90.542 Base-Backbone interact. energy: -0.006 local terms energy: -119.580983 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -17.936 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: 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: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -350.063618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.063618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.063618 (E_RNA) where: Base-Base interactions energy: -237.382 where: short stacking energy: -111.811 Base-Backbone interact. energy: -0.013 local terms energy: -112.668498 where: bonds (distance) C4'-P energy: -15.274 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -17.483 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: 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: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -135.995707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.995707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.995707 (E_RNA) where: Base-Base interactions energy: -58.685 where: short stacking energy: -38.520 Base-Backbone interact. energy: -0.174 local terms energy: -77.137253 where: bonds (distance) C4'-P energy: -23.645 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -8.116 tors. eta vs tors. theta energy: -6.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -192.165206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.165206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.165206 (E_RNA) where: Base-Base interactions energy: -112.453 where: short stacking energy: -55.251 Base-Backbone interact. energy: 0.442 local terms energy: -80.154007 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -20.278 flat angles P-C4'-P energy: -12.598 tors. eta vs tors. theta energy: -6.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -124.030668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.030668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.030668 (E_RNA) where: Base-Base interactions energy: -57.990 where: short stacking energy: -37.582 Base-Backbone interact. energy: -0.238 local terms energy: -65.802477 where: bonds (distance) C4'-P energy: -18.357 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -16.607 flat angles P-C4'-P energy: -3.868 tors. eta vs tors. theta energy: -2.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -114.120156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.120156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.120156 (E_RNA) where: Base-Base interactions energy: -44.528 where: short stacking energy: -38.810 Base-Backbone interact. energy: 0.556 local terms energy: -70.148500 where: bonds (distance) C4'-P energy: -11.989 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -17.724 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -3.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -334.746939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.746939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.746939 (E_RNA) where: Base-Base interactions energy: -219.783 where: short stacking energy: -87.811 Base-Backbone interact. energy: 0.338 local terms energy: -115.302044 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -21.690 flat angles P-C4'-P energy: -14.005 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -280.555841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.555841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.555841 (E_RNA) where: Base-Base interactions energy: -183.234 where: short stacking energy: -78.335 Base-Backbone interact. energy: -0.144 local terms energy: -97.177810 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -11.591 tors. eta vs tors. theta energy: -24.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -366.825861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.825861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.825861 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -104.811 Base-Backbone interact. energy: 0.742 local terms energy: -116.650665 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -27.464 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: 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: 8 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -130.427049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.427049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.427049 (E_RNA) where: Base-Base interactions energy: -44.552 where: short stacking energy: -41.039 Base-Backbone interact. energy: 0.009 local terms energy: -85.884093 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -17.045 flat angles C4'-P-C4' energy: -20.520 flat angles P-C4'-P energy: -17.397 tors. eta vs tors. theta energy: -8.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -194.865248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.865248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.865248 (E_RNA) where: Base-Base interactions energy: -115.200 where: short stacking energy: -60.591 Base-Backbone interact. energy: -1.427 local terms energy: -78.238040 where: bonds (distance) C4'-P energy: -20.095 bonds (distance) P-C4' energy: -14.317 flat angles C4'-P-C4' energy: -16.967 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -12.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -130.456234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.456234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.456234 (E_RNA) where: Base-Base interactions energy: -56.303 where: short stacking energy: -44.893 Base-Backbone interact. energy: -0.088 local terms energy: -74.065368 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -15.544 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: -10.687 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: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -120.757387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.757387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.757387 (E_RNA) where: Base-Base interactions energy: -45.876 where: short stacking energy: -33.263 Base-Backbone interact. energy: 2.973 local terms energy: -77.854448 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -19.475 flat angles P-C4'-P energy: -11.836 tors. eta vs tors. theta energy: -6.728 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: 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: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -358.667260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.667260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.667260 (E_RNA) where: Base-Base interactions energy: -231.364 where: short stacking energy: -105.483 Base-Backbone interact. energy: -0.042 local terms energy: -127.261224 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -375.130726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.130726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.130726 (E_RNA) where: Base-Base interactions energy: -257.024 where: short stacking energy: -119.542 Base-Backbone interact. energy: -0.019 local terms energy: -118.087851 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -254.205115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.205115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.205115 (E_RNA) where: Base-Base interactions energy: -154.773 where: short stacking energy: -68.430 Base-Backbone interact. energy: -1.295 local terms energy: -98.137541 where: bonds (distance) C4'-P energy: -21.224 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -12.549 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 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: 2 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -231.574955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.574955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.574955 (E_RNA) where: Base-Base interactions energy: -135.105 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.486 local terms energy: -95.983447 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.009 flat angles P-C4'-P energy: -13.766 tors. eta vs tors. theta energy: -16.492 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: 8 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -130.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.322212 (E_RNA) where: Base-Base interactions energy: -47.108 where: short stacking energy: -45.484 Base-Backbone interact. energy: -0.303 local terms energy: -82.911156 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -18.081 flat angles C4'-P-C4' energy: -21.462 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -5.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -125.098384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.098384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.098384 (E_RNA) where: Base-Base interactions energy: -43.107 where: short stacking energy: -32.457 Base-Backbone interact. energy: -0.326 local terms energy: -81.665969 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -15.875 flat angles P-C4'-P energy: -12.771 tors. eta vs tors. theta energy: -3.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -106.224207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.224207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.224207 (E_RNA) where: Base-Base interactions energy: -39.470 where: short stacking energy: -39.130 Base-Backbone interact. energy: -0.167 local terms energy: -66.587248 where: bonds (distance) C4'-P energy: -17.804 bonds (distance) P-C4' energy: -17.671 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -13.567 tors. eta vs tors. theta energy: -2.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -383.368834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.368834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.368834 (E_RNA) where: Base-Base interactions energy: -259.196 where: short stacking energy: -115.081 Base-Backbone interact. energy: -0.030 local terms energy: -124.142867 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -352.761506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.761506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.761506 (E_RNA) where: Base-Base interactions energy: -226.224 where: short stacking energy: -105.709 Base-Backbone interact. energy: -1.231 local terms energy: -125.306072 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -36.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -246.339033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.339033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.339033 (E_RNA) where: Base-Base interactions energy: -147.075 where: short stacking energy: -69.442 Base-Backbone interact. energy: -0.679 local terms energy: -98.585510 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -25.667 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -15.450 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: 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: 2 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -244.337603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.337603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.337603 (E_RNA) where: Base-Base interactions energy: -149.036 where: short stacking energy: -70.933 Base-Backbone interact. energy: -0.761 local terms energy: -94.540132 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -16.661 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -15.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -202.673259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.673259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.673259 (E_RNA) where: Base-Base interactions energy: -110.113 where: short stacking energy: -57.655 Base-Backbone interact. energy: -0.080 local terms energy: -92.480611 where: bonds (distance) C4'-P energy: -24.885 bonds (distance) P-C4' energy: -23.829 flat angles C4'-P-C4' energy: -17.001 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -12.843 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: 8 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -130.735026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.735026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.735026 (E_RNA) where: Base-Base interactions energy: -55.424 where: short stacking energy: -42.353 Base-Backbone interact. energy: -0.288 local terms energy: -75.022545 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -15.200 flat angles P-C4'-P energy: -12.517 tors. eta vs tors. theta energy: -3.740 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: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -107.824409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.824409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.824409 (E_RNA) where: Base-Base interactions energy: -43.005 where: short stacking energy: -39.494 Base-Backbone interact. energy: -0.258 local terms energy: -64.561201 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -10.811 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -2.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: -123.622361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.622361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.622361 (E_RNA) where: Base-Base interactions energy: -52.948 where: short stacking energy: -39.289 Base-Backbone interact. energy: -0.108 local terms energy: -70.565914 where: bonds (distance) C4'-P energy: -14.546 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -10.077 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -399.315063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.315063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.315063 (E_RNA) where: Base-Base interactions energy: -278.178 where: short stacking energy: -114.562 Base-Backbone interact. energy: -0.149 local terms energy: -120.987581 where: bonds (distance) C4'-P energy: -19.220 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -24.307 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -33.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -339.624328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.624328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.624328 (E_RNA) where: Base-Base interactions energy: -222.144 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.262 local terms energy: -117.218221 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -13.859 tors. eta vs tors. theta energy: -30.770 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: 4 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -262.391081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.391081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.391081 (E_RNA) where: Base-Base interactions energy: -182.641 where: short stacking energy: -67.627 Base-Backbone interact. energy: 2.453 local terms energy: -82.203703 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -18.589 flat angles P-C4'-P energy: -10.795 tors. eta vs tors. theta energy: -14.981 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: 2 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -259.766912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.766912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.766912 (E_RNA) where: Base-Base interactions energy: -163.658 where: short stacking energy: -83.111 Base-Backbone interact. energy: -0.256 local terms energy: -95.853205 where: bonds (distance) C4'-P energy: -20.509 bonds (distance) P-C4' energy: -21.710 flat angles C4'-P-C4' energy: -20.180 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -17.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -198.552274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.552274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.552274 (E_RNA) where: Base-Base interactions energy: -103.608 where: short stacking energy: -56.702 Base-Backbone interact. energy: -0.792 local terms energy: -94.152433 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -16.485 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -12.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -126.417281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.417281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.417281 (E_RNA) where: Base-Base interactions energy: -53.931 where: short stacking energy: -47.650 Base-Backbone interact. energy: -0.220 local terms energy: -72.266460 where: bonds (distance) C4'-P energy: -15.696 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -17.187 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -6.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -142.447190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.447190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.447190 (E_RNA) where: Base-Base interactions energy: -56.140 where: short stacking energy: -52.680 Base-Backbone interact. energy: -0.644 local terms energy: -85.662900 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -9.307 tors. eta vs tors. theta energy: -9.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -113.544367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.544367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.544367 (E_RNA) where: Base-Base interactions energy: -49.584 where: short stacking energy: -39.223 Base-Backbone interact. energy: 0.436 local terms energy: -64.396825 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -16.623 flat angles C4'-P-C4' energy: -16.648 flat angles P-C4'-P energy: -9.083 tors. eta vs tors. theta energy: -2.306 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: 10 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -119.076943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.076943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.076943 (E_RNA) where: Base-Base interactions energy: -40.822 where: short stacking energy: -33.457 Base-Backbone interact. energy: -0.107 local terms energy: -78.147321 where: bonds (distance) C4'-P energy: -21.895 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: 2.194 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -393.232402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.232402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.232402 (E_RNA) where: Base-Base interactions energy: -270.365 where: short stacking energy: -119.483 Base-Backbone interact. energy: -0.127 local terms energy: -122.739789 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -32.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -339.877243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.877243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.877243 (E_RNA) where: Base-Base interactions energy: -219.370 where: short stacking energy: -100.334 Base-Backbone interact. energy: -0.432 local terms energy: -120.075976 where: bonds (distance) C4'-P energy: -25.455 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -276.675199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.675199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.675199 (E_RNA) where: Base-Base interactions energy: -179.594 where: short stacking energy: -76.902 Base-Backbone interact. energy: 0.311 local terms energy: -97.391659 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -24.266 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -14.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -273.270708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.270708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.270708 (E_RNA) where: Base-Base interactions energy: -173.510 where: short stacking energy: -77.911 Base-Backbone interact. energy: -0.958 local terms energy: -98.802853 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -19.754 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.707 tors. eta vs tors. theta energy: -23.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -247.852621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.852621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.852621 (E_RNA) where: Base-Base interactions energy: -157.310 where: short stacking energy: -79.081 Base-Backbone interact. energy: -0.178 local terms energy: -90.364845 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: -18.458 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: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -179.274808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.274808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.274808 (E_RNA) where: Base-Base interactions energy: -94.769 where: short stacking energy: -49.011 Base-Backbone interact. energy: -0.419 local terms energy: -84.086518 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -22.656 flat angles P-C4'-P energy: -9.227 tors. eta vs tors. theta energy: -10.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -130.748321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.748321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.748321 (E_RNA) where: Base-Base interactions energy: -61.141 where: short stacking energy: -55.273 Base-Backbone interact. energy: -0.265 local terms energy: -69.342211 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -17.872 flat angles P-C4'-P energy: -9.429 tors. eta vs tors. theta energy: -2.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -123.335956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.335956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.335956 (E_RNA) where: Base-Base interactions energy: -57.548 where: short stacking energy: -38.622 Base-Backbone interact. energy: 3.711 local terms energy: -69.499012 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -7.557 flat angles P-C4'-P energy: -11.646 tors. eta vs tors. theta energy: -7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -116.456181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.456181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.456181 (E_RNA) where: Base-Base interactions energy: -40.354 where: short stacking energy: -37.775 Base-Backbone interact. energy: -0.433 local terms energy: -75.669346 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -16.458 flat angles P-C4'-P energy: -14.978 tors. eta vs tors. theta energy: 1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -112.808772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.808772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.808772 (E_RNA) where: Base-Base interactions energy: -53.311 where: short stacking energy: -35.852 Base-Backbone interact. energy: 0.768 local terms energy: -60.266051 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -17.400 flat angles C4'-P-C4' energy: -16.755 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: 5.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -396.341475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341475 (E_RNA) where: Base-Base interactions energy: -272.781 where: short stacking energy: -121.254 Base-Backbone interact. energy: -0.002 local terms energy: -123.557595 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -33.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -348.216650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.216650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.216650 (E_RNA) where: Base-Base interactions energy: -230.640 where: short stacking energy: -88.527 Base-Backbone interact. energy: -0.711 local terms energy: -116.865896 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -14.611 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: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -363.622825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.622825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.622825 (E_RNA) where: Base-Base interactions energy: -249.728 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.148 local terms energy: -113.746115 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -31.845 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: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -257.902544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.902544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.902544 (E_RNA) where: Base-Base interactions energy: -164.720 where: short stacking energy: -74.602 Base-Backbone interact. energy: -0.252 local terms energy: -92.931084 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -14.783 flat angles P-C4'-P energy: -13.016 tors. eta vs tors. theta energy: -17.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -251.721405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.721405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.721405 (E_RNA) where: Base-Base interactions energy: -150.762 where: short stacking energy: -71.287 Base-Backbone interact. energy: -0.682 local terms energy: -100.277779 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -23.136 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -10.245 tors. eta vs tors. theta energy: -24.420 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: 3 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -190.370869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.370869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.370869 (E_RNA) where: Base-Base interactions energy: -114.900 where: short stacking energy: -64.752 Base-Backbone interact. energy: 1.220 local terms energy: -76.690415 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -16.646 flat angles P-C4'-P energy: -8.685 tors. eta vs tors. theta energy: -11.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -126.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.867256 (E_RNA) where: Base-Base interactions energy: -44.671 where: short stacking energy: -44.671 Base-Backbone interact. energy: -0.377 local terms energy: -81.819286 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -19.399 flat angles C4'-P-C4' energy: -23.260 flat angles P-C4'-P energy: -10.125 tors. eta vs tors. theta energy: -6.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -129.479289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.479289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.479289 (E_RNA) where: Base-Base interactions energy: -50.035 where: short stacking energy: -45.325 Base-Backbone interact. energy: -0.296 local terms energy: -79.148619 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.989 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -114.259170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.259170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.259170 (E_RNA) where: Base-Base interactions energy: -26.778 where: short stacking energy: -24.174 Base-Backbone interact. energy: -0.441 local terms energy: -87.041052 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -16.355 flat angles P-C4'-P energy: -17.601 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: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -114.668444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.668444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.668444 (E_RNA) where: Base-Base interactions energy: -30.525 where: short stacking energy: -35.403 Base-Backbone interact. energy: 1.454 local terms energy: -85.598182 where: bonds (distance) C4'-P energy: -22.275 bonds (distance) P-C4' energy: -25.423 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -3.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -398.420918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.420918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.420918 (E_RNA) where: Base-Base interactions energy: -273.840 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.787 local terms energy: -123.793458 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -17.485 tors. eta vs tors. theta energy: -36.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -345.088119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.088119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.088119 (E_RNA) where: Base-Base interactions energy: -221.316 where: short stacking energy: -103.997 Base-Backbone interact. energy: -0.004 local terms energy: -123.768508 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -32.173 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: 2 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -365.844496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.844496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.844496 (E_RNA) where: Base-Base interactions energy: -249.730 where: short stacking energy: -113.660 Base-Backbone interact. energy: 0.213 local terms energy: -116.327677 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -17.135 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -228.169401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.169401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.169401 (E_RNA) where: Base-Base interactions energy: -136.289 where: short stacking energy: -72.445 Base-Backbone interact. energy: -0.067 local terms energy: -91.813330 where: bonds (distance) C4'-P energy: -22.422 bonds (distance) P-C4' energy: -18.940 flat angles C4'-P-C4' energy: -19.162 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -17.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -240.425432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.425432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.425432 (E_RNA) where: Base-Base interactions energy: -149.059 where: short stacking energy: -67.572 Base-Backbone interact. energy: -0.992 local terms energy: -90.373873 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -19.929 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -17.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -178.460749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.460749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.460749 (E_RNA) where: Base-Base interactions energy: -94.729 where: short stacking energy: -56.050 Base-Backbone interact. energy: -0.127 local terms energy: -83.605242 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -0.895 tors. eta vs tors. theta energy: -7.102 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: 7, replica: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -130.380420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.380420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.380420 (E_RNA) where: Base-Base interactions energy: -43.556 where: short stacking energy: -43.556 Base-Backbone interact. energy: -0.125 local terms energy: -86.699083 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -20.588 flat angles C4'-P-C4' energy: -17.915 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -10.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -118.023132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.023132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.023132 (E_RNA) where: Base-Base interactions energy: -40.651 where: short stacking energy: -39.330 Base-Backbone interact. energy: -0.069 local terms energy: -77.302966 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -20.441 flat angles P-C4'-P energy: -14.580 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: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -109.643982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.643982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.643982 (E_RNA) where: Base-Base interactions energy: -40.015 where: short stacking energy: -35.701 Base-Backbone interact. energy: 0.014 local terms energy: -69.643469 where: bonds (distance) C4'-P energy: -15.283 bonds (distance) P-C4' energy: -20.762 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -1.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -108.444318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.444318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.444318 (E_RNA) where: Base-Base interactions energy: -36.982 where: short stacking energy: -24.845 Base-Backbone interact. energy: -0.144 local terms energy: -71.318233 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -20.721 flat angles P-C4'-P energy: -14.155 tors. eta vs tors. theta energy: 5.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -390.026293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.026293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.026293 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -120.604 Base-Backbone interact. energy: 0.277 local terms energy: -128.204927 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -19.409 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -35.253 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: 2 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -391.951163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.951163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.951163 (E_RNA) where: Base-Base interactions energy: -270.567 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.156 local terms energy: -121.228057 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -15.258 tors. eta vs tors. theta energy: -36.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -330.935784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.935784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.935784 (E_RNA) where: Base-Base interactions energy: -212.909 where: short stacking energy: -97.914 Base-Backbone interact. energy: -0.307 local terms energy: -117.719782 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -25.131 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -253.778335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.778335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.778335 (E_RNA) where: Base-Base interactions energy: -164.468 where: short stacking energy: -65.718 Base-Backbone interact. energy: -1.092 local terms energy: -88.219330 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -18.341 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -15.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -266.501480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.501480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.501480 (E_RNA) where: Base-Base interactions energy: -162.417 where: short stacking energy: -84.313 Base-Backbone interact. energy: -0.192 local terms energy: -103.892516 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -18.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -189.544954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.544954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.544954 (E_RNA) where: Base-Base interactions energy: -94.341 where: short stacking energy: -48.747 Base-Backbone interact. energy: -0.131 local terms energy: -95.072577 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -16.585 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: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -117.537490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.537490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.537490 (E_RNA) where: Base-Base interactions energy: -51.046 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.178 local terms energy: -66.313222 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -11.836 flat angles C4'-P-C4' energy: -15.254 flat angles P-C4'-P energy: -10.805 tors. eta vs tors. theta energy: -8.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -124.608920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.608920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.608920 (E_RNA) where: Base-Base interactions energy: -47.035 where: short stacking energy: -43.404 Base-Backbone interact. energy: 0.719 local terms energy: -78.293060 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -21.165 flat angles C4'-P-C4' energy: -15.566 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -5.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -111.941368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.941368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.941368 (E_RNA) where: Base-Base interactions energy: -34.098 where: short stacking energy: -34.098 Base-Backbone interact. energy: 0.135 local terms energy: -77.978767 where: bonds (distance) C4'-P energy: -19.250 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -9.937 tors. eta vs tors. theta energy: -0.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -115.513826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.513826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.513826 (E_RNA) where: Base-Base interactions energy: -42.760 where: short stacking energy: -42.760 Base-Backbone interact. energy: -0.181 local terms energy: -72.572723 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -14.018 flat angles P-C4'-P energy: -7.492 tors. eta vs tors. theta energy: -6.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -398.801679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.801679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.801679 (E_RNA) where: Base-Base interactions energy: -274.755 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.760 local terms energy: -123.286715 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -14.863 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: 2, replica: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -385.271238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.271238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.271238 (E_RNA) where: Base-Base interactions energy: -268.065 where: short stacking energy: -122.467 Base-Backbone interact. energy: -0.043 local terms energy: -117.163511 where: bonds (distance) C4'-P energy: -17.279 bonds (distance) P-C4' energy: -20.410 flat angles C4'-P-C4' energy: -26.401 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -37.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -326.355003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.355003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.355003 (E_RNA) where: Base-Base interactions energy: -219.667 where: short stacking energy: -102.119 Base-Backbone interact. energy: -0.484 local terms energy: -106.204133 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -18.603 flat angles P-C4'-P energy: -14.612 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: 4, replica: 4 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -251.050787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.050787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.050787 (E_RNA) where: Base-Base interactions energy: -153.127 where: short stacking energy: -79.659 Base-Backbone interact. energy: -0.802 local terms energy: -97.121789 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -23.374 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -17.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -257.405929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.405929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.405929 (E_RNA) where: Base-Base interactions energy: -152.392 where: short stacking energy: -69.469 Base-Backbone interact. energy: -0.185 local terms energy: -104.829789 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -20.780 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -19.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -173.680021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.680021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.680021 (E_RNA) where: Base-Base interactions energy: -89.913 where: short stacking energy: -42.806 Base-Backbone interact. energy: 0.703 local terms energy: -84.470558 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -20.112 flat angles P-C4'-P energy: -14.108 tors. eta vs tors. theta energy: -6.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -136.235959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.235959 (E_RNA) where: Base-Base interactions energy: -60.376 where: short stacking energy: -52.628 Base-Backbone interact. energy: -0.426 local terms energy: -75.433894 where: bonds (distance) C4'-P energy: -17.072 bonds (distance) P-C4' energy: -18.024 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -10.822 tors. eta vs tors. theta energy: -9.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -117.986786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986786 (E_RNA) where: Base-Base interactions energy: -37.728 where: short stacking energy: -30.298 Base-Backbone interact. energy: -0.215 local terms energy: -80.043483 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -16.811 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -111.424666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.424666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.424666 (E_RNA) where: Base-Base interactions energy: -40.111 where: short stacking energy: -32.828 Base-Backbone interact. energy: -0.220 local terms energy: -71.094222 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -26.647 flat angles C4'-P-C4' energy: -15.915 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -107.496949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.496949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.496949 (E_RNA) where: Base-Base interactions energy: -34.178 where: short stacking energy: -31.099 Base-Backbone interact. energy: -0.203 local terms energy: -73.115659 where: bonds (distance) C4'-P energy: -23.534 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -3.287 tors. eta vs tors. theta energy: -6.317 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: 2 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -395.164128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.164128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.164128 (E_RNA) where: Base-Base interactions energy: -265.005 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.415 local terms energy: -129.743579 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -25.256 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -37.087 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: 17 Temperature: 0.950000 Total energy: -383.007047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.007047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.007047 (E_RNA) where: Base-Base interactions energy: -260.330 where: short stacking energy: -108.819 Base-Backbone interact. energy: 0.504 local terms energy: -123.181185 where: bonds (distance) C4'-P energy: -19.345 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -350.666984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.666984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.666984 (E_RNA) where: Base-Base interactions energy: -223.268 where: short stacking energy: -106.355 Base-Backbone interact. energy: -0.293 local terms energy: -127.106581 where: bonds (distance) C4'-P energy: -24.539 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -35.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -292.799693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.799693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.799693 (E_RNA) where: Base-Base interactions energy: -191.414 where: short stacking energy: -88.024 Base-Backbone interact. energy: -0.825 local terms energy: -100.560572 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -20.339 flat angles C4'-P-C4' energy: -22.134 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -23.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -249.582286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.582286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.582286 (E_RNA) where: Base-Base interactions energy: -159.051 where: short stacking energy: -64.933 Base-Backbone interact. energy: 0.454 local terms energy: -90.985293 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -9.959 tors. eta vs tors. theta energy: -16.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -232.936758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.936758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.936758 (E_RNA) where: Base-Base interactions energy: -145.621 where: short stacking energy: -56.497 Base-Backbone interact. energy: -0.159 local terms energy: -87.156892 where: bonds (distance) C4'-P energy: -15.608 bonds (distance) P-C4' energy: -17.886 flat angles C4'-P-C4' energy: -23.594 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -15.804 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: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -143.020753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.020753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.020753 (E_RNA) where: Base-Base interactions energy: -63.751 where: short stacking energy: -41.107 Base-Backbone interact. energy: -0.311 local terms energy: -78.958541 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -20.796 flat angles C4'-P-C4' energy: -20.953 flat angles P-C4'-P energy: -10.168 tors. eta vs tors. theta energy: -6.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -124.820512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.820512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.820512 (E_RNA) where: Base-Base interactions energy: -50.890 where: short stacking energy: -47.909 Base-Backbone interact. energy: 0.115 local terms energy: -74.045600 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.440 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -6.107 tors. eta vs tors. theta energy: -2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -105.699652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.699652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.699652 (E_RNA) where: Base-Base interactions energy: -34.113 where: short stacking energy: -33.572 Base-Backbone interact. energy: -0.431 local terms energy: -71.154928 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -17.237 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -0.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -103.824321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.824321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.824321 (E_RNA) where: Base-Base interactions energy: -33.130 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.012 local terms energy: -70.681711 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -15.270 flat angles C4'-P-C4' energy: -22.753 flat angles P-C4'-P energy: -7.991 tors. eta vs tors. theta energy: -4.931 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: 7 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -395.966758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.966758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.966758 (E_RNA) where: Base-Base interactions energy: -268.295 where: short stacking energy: -124.293 Base-Backbone interact. energy: -0.021 local terms energy: -127.651717 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -18.717 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: 2, replica: 2 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -382.962216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.962216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.962216 (E_RNA) where: Base-Base interactions energy: -265.760 where: short stacking energy: -111.588 Base-Backbone interact. energy: -0.304 local terms energy: -116.898778 where: bonds (distance) C4'-P energy: -19.566 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -16.207 tors. eta vs tors. theta energy: -33.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -345.795209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.795209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.795209 (E_RNA) where: Base-Base interactions energy: -230.730 where: short stacking energy: -94.517 Base-Backbone interact. energy: -0.133 local terms energy: -114.932221 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -30.741 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: 1 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -300.038382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.038382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.038382 (E_RNA) where: Base-Base interactions energy: -192.838 where: short stacking energy: -93.228 Base-Backbone interact. energy: -1.131 local terms energy: -106.069129 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -23.408 flat angles C4'-P-C4' energy: -18.578 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -21.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -251.571116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.571116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.571116 (E_RNA) where: Base-Base interactions energy: -161.972 where: short stacking energy: -73.300 Base-Backbone interact. energy: -0.447 local terms energy: -89.152779 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -20.529 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -17.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -209.141134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.141134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.141134 (E_RNA) where: Base-Base interactions energy: -132.561 where: short stacking energy: -59.814 Base-Backbone interact. energy: -0.066 local terms energy: -76.513654 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -13.372 flat angles C4'-P-C4' energy: -19.436 flat angles P-C4'-P energy: -12.201 tors. eta vs tors. theta energy: -9.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -151.658138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.658138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.658138 (E_RNA) where: Base-Base interactions energy: -68.743 where: short stacking energy: -48.523 Base-Backbone interact. energy: -0.152 local terms energy: -82.763232 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -21.937 flat angles C4'-P-C4' energy: -20.989 flat angles P-C4'-P energy: -12.559 tors. eta vs tors. theta energy: -7.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -137.830972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.830972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.830972 (E_RNA) where: Base-Base interactions energy: -69.844 where: short stacking energy: -40.603 Base-Backbone interact. energy: -0.502 local terms energy: -67.484776 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -11.246 flat angles P-C4'-P energy: -16.134 tors. eta vs tors. theta energy: 2.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -110.863191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.863191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.863191 (E_RNA) where: Base-Base interactions energy: -35.870 where: short stacking energy: -29.491 Base-Backbone interact. energy: -0.307 local terms energy: -74.685620 where: bonds (distance) C4'-P energy: -21.559 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -17.580 flat angles P-C4'-P energy: -11.661 tors. eta vs tors. theta energy: -6.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -97.719614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.719614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.719614 (E_RNA) where: Base-Base interactions energy: -30.455 where: short stacking energy: -28.533 Base-Backbone interact. energy: -0.126 local terms energy: -67.138436 where: bonds (distance) C4'-P energy: -15.615 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -19.704 flat angles P-C4'-P energy: -13.359 tors. eta vs tors. theta energy: 0.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -390.030799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.030799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.030799 (E_RNA) where: Base-Base interactions energy: -260.043 where: short stacking energy: -120.775 Base-Backbone interact. energy: -0.781 local terms energy: -129.206185 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -380.508046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.508046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.508046 (E_RNA) where: Base-Base interactions energy: -259.311 where: short stacking energy: -111.302 Base-Backbone interact. energy: -0.135 local terms energy: -121.062059 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -32.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -340.562014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.562014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.562014 (E_RNA) where: Base-Base interactions energy: -233.965 where: short stacking energy: -88.052 Base-Backbone interact. energy: -0.449 local terms energy: -106.148390 where: bonds (distance) C4'-P energy: -19.398 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -25.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -261.616707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.616707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.616707 (E_RNA) where: Base-Base interactions energy: -171.566 where: short stacking energy: -76.931 Base-Backbone interact. energy: 1.511 local terms energy: -91.560858 where: bonds (distance) C4'-P energy: -18.151 bonds (distance) P-C4' energy: -16.533 flat angles C4'-P-C4' energy: -23.851 flat angles P-C4'-P energy: -14.542 tors. eta vs tors. theta energy: -18.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -264.805300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.805300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.805300 (E_RNA) where: Base-Base interactions energy: -175.330 where: short stacking energy: -71.768 Base-Backbone interact. energy: -1.353 local terms energy: -88.122250 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -23.046 flat angles C4'-P-C4' energy: -16.487 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -16.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -194.456829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.456829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.456829 (E_RNA) where: Base-Base interactions energy: -119.804 where: short stacking energy: -48.493 Base-Backbone interact. energy: 0.942 local terms energy: -75.595046 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -21.845 flat angles C4'-P-C4' energy: -16.884 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -3.969 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -127.795745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.795745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.795745 (E_RNA) where: Base-Base interactions energy: -55.449 where: short stacking energy: -52.604 Base-Backbone interact. energy: -1.002 local terms energy: -71.344669 where: bonds (distance) C4'-P energy: -16.952 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -8.660 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -121.957846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.957846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.957846 (E_RNA) where: Base-Base interactions energy: -49.864 where: short stacking energy: -49.864 Base-Backbone interact. energy: -0.176 local terms energy: -71.917172 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -17.911 flat angles C4'-P-C4' energy: -23.685 flat angles P-C4'-P energy: -4.044 tors. eta vs tors. theta energy: -9.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -108.848385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.848385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.848385 (E_RNA) where: Base-Base interactions energy: -33.114 where: short stacking energy: -30.077 Base-Backbone interact. energy: -0.389 local terms energy: -75.344804 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -17.320 flat angles C4'-P-C4' energy: -20.568 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: 3.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -105.310671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.310671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.310671 (E_RNA) where: Base-Base interactions energy: -39.884 where: short stacking energy: -38.465 Base-Backbone interact. energy: 0.800 local terms energy: -66.226918 where: bonds (distance) C4'-P energy: -13.637 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -19.870 flat angles P-C4'-P energy: -5.879 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: 1, replica: 2 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -394.477220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.477220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.477220 (E_RNA) where: Base-Base interactions energy: -270.154 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.018 local terms energy: -124.305372 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -24.377 flat angles C4'-P-C4' energy: -24.567 flat angles P-C4'-P energy: -14.872 tors. eta vs tors. theta energy: -37.283 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: 20 Temperature: 0.950000 Total energy: -378.125148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.125148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125148 (E_RNA) where: Base-Base interactions energy: -253.379 where: short stacking energy: -106.955 Base-Backbone interact. energy: -0.012 local terms energy: -124.734116 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -24.321 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -33.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -346.497762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.497762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.497762 (E_RNA) where: Base-Base interactions energy: -232.504 where: short stacking energy: -94.373 Base-Backbone interact. energy: -0.211 local terms energy: -113.782817 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -13.814 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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -253.605750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.605750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.605750 (E_RNA) where: Base-Base interactions energy: -145.242 where: short stacking energy: -72.658 Base-Backbone interact. energy: -1.069 local terms energy: -107.294633 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.185 flat angles C4'-P-C4' energy: -22.412 flat angles P-C4'-P energy: -15.590 tors. eta vs tors. theta energy: -20.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -253.411042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.411042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.411042 (E_RNA) where: Base-Base interactions energy: -162.600 where: short stacking energy: -74.173 Base-Backbone interact. energy: 0.206 local terms energy: -91.016739 where: bonds (distance) C4'-P energy: -21.370 bonds (distance) P-C4' energy: -20.211 flat angles C4'-P-C4' energy: -18.337 flat angles P-C4'-P energy: -15.087 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: 6, replica: 3 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -226.793375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.793375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.793375 (E_RNA) where: Base-Base interactions energy: -134.453 where: short stacking energy: -61.974 Base-Backbone interact. energy: 2.518 local terms energy: -94.858917 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -18.794 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -11.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -139.488494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.488494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.488494 (E_RNA) where: Base-Base interactions energy: -59.952 where: short stacking energy: -49.091 Base-Backbone interact. energy: -0.124 local terms energy: -79.412552 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -19.642 flat angles P-C4'-P energy: -14.807 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: 8, replica: 8 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -127.966174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.966174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.966174 (E_RNA) where: Base-Base interactions energy: -54.784 where: short stacking energy: -46.493 Base-Backbone interact. energy: -0.321 local terms energy: -72.861092 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -20.157 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -5.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -111.968266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.968266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.968266 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -34.127 Base-Backbone interact. energy: -0.214 local terms energy: -73.014866 where: bonds (distance) C4'-P energy: -16.998 bonds (distance) P-C4' energy: -17.158 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -103.091144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.091144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.091144 (E_RNA) where: Base-Base interactions energy: -33.646 where: short stacking energy: -31.165 Base-Backbone interact. energy: -0.216 local terms energy: -69.229336 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -15.035 flat angles C4'-P-C4' energy: -18.513 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -2.003 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: 21 Temperature: 0.900000 Total energy: -399.971097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.971097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.971097 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -125.170 Base-Backbone interact. energy: -0.245 local terms energy: -134.660752 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -26.659 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -373.277484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.277484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.277484 (E_RNA) where: Base-Base interactions energy: -255.971 where: short stacking energy: -112.546 Base-Backbone interact. energy: -0.012 local terms energy: -117.294193 where: bonds (distance) C4'-P energy: -20.742 bonds (distance) P-C4' energy: -22.997 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -12.935 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -332.964853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.964853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.964853 (E_RNA) where: Base-Base interactions energy: -226.171 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.575 local terms energy: -106.219395 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -20.191 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -27.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -273.193875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.193875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.193875 (E_RNA) where: Base-Base interactions energy: -170.142 where: short stacking energy: -74.888 Base-Backbone interact. energy: -0.973 local terms energy: -102.078356 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -14.841 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: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -241.077445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.077445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.077445 (E_RNA) where: Base-Base interactions energy: -146.526 where: short stacking energy: -68.034 Base-Backbone interact. energy: 1.442 local terms energy: -95.992954 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -22.050 flat angles P-C4'-P energy: -11.804 tors. eta vs tors. theta energy: -15.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -219.231935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.231935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.231935 (E_RNA) where: Base-Base interactions energy: -124.058 where: short stacking energy: -65.958 Base-Backbone interact. energy: -0.171 local terms energy: -95.003412 where: bonds (distance) C4'-P energy: -23.919 bonds (distance) P-C4' energy: -20.831 flat angles C4'-P-C4' energy: -16.763 flat angles P-C4'-P energy: -15.509 tors. eta vs tors. theta energy: -17.982 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: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -130.401882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.401882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.401882 (E_RNA) where: Base-Base interactions energy: -53.533 where: short stacking energy: -44.672 Base-Backbone interact. energy: -1.710 local terms energy: -75.159376 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -111.865382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.865382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.865382 (E_RNA) where: Base-Base interactions energy: -44.129 where: short stacking energy: -44.129 Base-Backbone interact. energy: -0.293 local terms energy: -67.442868 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -18.685 flat angles C4'-P-C4' energy: -12.671 flat angles P-C4'-P energy: -15.340 tors. eta vs tors. theta energy: 1.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -111.744311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.744311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.744311 (E_RNA) where: Base-Base interactions energy: -45.842 where: short stacking energy: -40.544 Base-Backbone interact. energy: 1.224 local terms energy: -67.127061 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -9.241 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -4.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -97.000235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.000235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.000235 (E_RNA) where: Base-Base interactions energy: -37.122 where: short stacking energy: -27.550 Base-Backbone interact. energy: -0.151 local terms energy: -59.726547 where: bonds (distance) C4'-P energy: -13.299 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -21.128 flat angles P-C4'-P energy: -7.573 tors. eta vs tors. theta energy: 3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -393.334562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.334562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.334562 (E_RNA) where: Base-Base interactions energy: -267.081 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.000 local terms energy: -126.253565 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -34.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -381.470999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.470999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.470999 (E_RNA) where: Base-Base interactions energy: -258.849 where: short stacking energy: -117.121 Base-Backbone interact. energy: -0.207 local terms energy: -122.414853 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.517 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -278.761569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.761569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.761569 (E_RNA) where: Base-Base interactions energy: -165.093 where: short stacking energy: -82.550 Base-Backbone interact. energy: -0.915 local terms energy: -112.753698 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -22.540 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -24.736 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: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -329.583280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.583280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.583280 (E_RNA) where: Base-Base interactions energy: -221.073 where: short stacking energy: -102.180 Base-Backbone interact. energy: -0.015 local terms energy: -108.495280 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -236.367209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.367209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.367209 (E_RNA) where: Base-Base interactions energy: -140.750 where: short stacking energy: -68.608 Base-Backbone interact. energy: -0.237 local terms energy: -95.379799 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -23.622 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: -14.367 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -249.513639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.513639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.513639 (E_RNA) where: Base-Base interactions energy: -165.306 where: short stacking energy: -64.558 Base-Backbone interact. energy: -1.894 local terms energy: -82.313359 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -9.852 tors. eta vs tors. theta energy: -9.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -117.360445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.360445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.360445 (E_RNA) where: Base-Base interactions energy: -34.587 where: short stacking energy: -32.215 Base-Backbone interact. energy: -0.170 local terms energy: -82.603287 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -15.446 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -6.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -113.776245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.776245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.776245 (E_RNA) where: Base-Base interactions energy: -45.627 where: short stacking energy: -34.834 Base-Backbone interact. energy: 0.616 local terms energy: -68.764687 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -23.153 flat angles C4'-P-C4' energy: -7.931 flat angles P-C4'-P energy: -17.678 tors. eta vs tors. theta energy: 0.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -118.536785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.536785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.536785 (E_RNA) where: Base-Base interactions energy: -56.923 where: short stacking energy: -49.630 Base-Backbone interact. energy: -0.249 local terms energy: -61.364540 where: bonds (distance) C4'-P energy: -16.056 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -17.692 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: -1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -112.324854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.324854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.324854 (E_RNA) where: Base-Base interactions energy: -53.314 where: short stacking energy: -45.154 Base-Backbone interact. energy: 0.236 local terms energy: -59.247326 where: bonds (distance) C4'-P energy: -11.072 bonds (distance) P-C4' energy: -11.637 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -1.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -379.026625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.026625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.026625 (E_RNA) where: Base-Base interactions energy: -248.794 where: short stacking energy: -113.676 Base-Backbone interact. energy: -0.070 local terms energy: -130.163012 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -17.772 tors. eta vs tors. theta energy: -38.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -373.541491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.541491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.541491 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -109.642 Base-Backbone interact. energy: -1.038 local terms energy: -125.847392 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -24.395 flat angles C4'-P-C4' energy: -24.282 flat angles P-C4'-P energy: -19.605 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: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -263.093086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.093086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.093086 (E_RNA) where: Base-Base interactions energy: -153.570 where: short stacking energy: -95.933 Base-Backbone interact. energy: -0.380 local terms energy: -109.143549 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -27.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -332.331980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.331980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.331980 (E_RNA) where: Base-Base interactions energy: -224.778 where: short stacking energy: -94.405 Base-Backbone interact. energy: 0.522 local terms energy: -108.075006 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -31.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -235.237554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.237554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.237554 (E_RNA) where: Base-Base interactions energy: -136.549 where: short stacking energy: -72.473 Base-Backbone interact. energy: -0.119 local terms energy: -98.569462 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -16.330 tors. eta vs tors. theta energy: -20.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -263.880896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.880896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.880896 (E_RNA) where: Base-Base interactions energy: -165.728 where: short stacking energy: -69.548 Base-Backbone interact. energy: -0.556 local terms energy: -97.596935 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -19.657 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -18.076 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: 6 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -138.918275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.918275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.918275 (E_RNA) where: Base-Base interactions energy: -60.633 where: short stacking energy: -51.586 Base-Backbone interact. energy: -0.174 local terms energy: -78.110877 where: bonds (distance) C4'-P energy: -16.981 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -17.057 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -6.217 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: 8, replica: 10 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -130.041280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.041280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.041280 (E_RNA) where: Base-Base interactions energy: -68.131 where: short stacking energy: -53.659 Base-Backbone interact. energy: -0.615 local terms energy: -61.294912 where: bonds (distance) C4'-P energy: -8.709 bonds (distance) P-C4' energy: -15.015 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: 2.406 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: 9, replica: 9 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -118.110845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.110845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.110845 (E_RNA) where: Base-Base interactions energy: -55.017 where: short stacking energy: -46.062 Base-Backbone interact. energy: 0.049 local terms energy: -63.143373 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -13.699 flat angles C4'-P-C4' energy: -18.884 flat angles P-C4'-P energy: -4.971 tors. eta vs tors. theta energy: -4.563 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -106.943647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.943647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.943647 (E_RNA) where: Base-Base interactions energy: -36.730 where: short stacking energy: -32.084 Base-Backbone interact. energy: -0.375 local terms energy: -69.837900 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -16.006 flat angles C4'-P-C4' energy: -19.326 flat angles P-C4'-P energy: -11.312 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: 7 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -395.553248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.553248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.553248 (E_RNA) where: Base-Base interactions energy: -264.431 where: short stacking energy: -110.211 Base-Backbone interact. energy: -0.587 local terms energy: -130.535285 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -38.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -382.763838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.763838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.763838 (E_RNA) where: Base-Base interactions energy: -265.953 where: short stacking energy: -115.657 Base-Backbone interact. energy: -2.084 local terms energy: -114.726499 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -36.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -336.530692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.530692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.530692 (E_RNA) where: Base-Base interactions energy: -227.262 where: short stacking energy: -100.957 Base-Backbone interact. energy: -0.422 local terms energy: -108.846510 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -19.309 flat angles C4'-P-C4' energy: -20.834 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -31.448 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: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -263.256102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.256102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.256102 (E_RNA) where: Base-Base interactions energy: -156.732 where: short stacking energy: -88.705 Base-Backbone interact. energy: -0.190 local terms energy: -106.334294 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -22.869 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -28.947 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: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -252.215518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.215518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.215518 (E_RNA) where: Base-Base interactions energy: -156.934 where: short stacking energy: -64.204 Base-Backbone interact. energy: 1.423 local terms energy: -96.704556 where: bonds (distance) C4'-P energy: -19.916 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -20.136 flat angles P-C4'-P energy: -12.156 tors. eta vs tors. theta energy: -18.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -222.062875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.062875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.062875 (E_RNA) where: Base-Base interactions energy: -140.079 where: short stacking energy: -53.220 Base-Backbone interact. energy: -0.784 local terms energy: -81.199520 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -19.592 flat angles P-C4'-P energy: -17.715 tors. eta vs tors. theta energy: -6.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -122.414444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.414444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.414444 (E_RNA) where: Base-Base interactions energy: -45.956 where: short stacking energy: -42.944 Base-Backbone interact. energy: -0.379 local terms energy: -76.078837 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.868 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -121.125036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.125036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.125036 (E_RNA) where: Base-Base interactions energy: -45.272 where: short stacking energy: -42.258 Base-Backbone interact. energy: 0.573 local terms energy: -76.426034 where: bonds (distance) C4'-P energy: -16.221 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -17.287 flat angles P-C4'-P energy: -13.547 tors. eta vs tors. theta energy: -4.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -112.572450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.572450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.572450 (E_RNA) where: Base-Base interactions energy: -38.099 where: short stacking energy: -35.775 Base-Backbone interact. energy: -0.417 local terms energy: -74.056642 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -20.303 flat angles C4'-P-C4' energy: -19.218 flat angles P-C4'-P energy: -8.864 tors. eta vs tors. theta energy: -6.830 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: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -102.401401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.401401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.401401 (E_RNA) where: Base-Base interactions energy: -49.064 where: short stacking energy: -29.671 Base-Backbone interact. energy: -0.004 local terms energy: -53.333801 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -18.759 flat angles C4'-P-C4' energy: -12.129 flat angles P-C4'-P energy: -1.395 tors. eta vs tors. theta energy: 1.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -394.331517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.331517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.331517 (E_RNA) where: Base-Base interactions energy: -268.922 where: short stacking energy: -115.769 Base-Backbone interact. energy: -0.004 local terms energy: -125.405617 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -25.007 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -37.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -391.128422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.128422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.128422 (E_RNA) where: Base-Base interactions energy: -267.906 where: short stacking energy: -117.287 Base-Backbone interact. energy: -0.574 local terms energy: -122.647661 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -16.193 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: 3, replica: 5 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -349.127135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.127135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.127135 (E_RNA) where: Base-Base interactions energy: -237.249 where: short stacking energy: -94.458 Base-Backbone interact. energy: -1.242 local terms energy: -110.636497 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -22.583 flat angles C4'-P-C4' energy: -24.092 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -27.973 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: 25 Temperature: 1.050000 Total energy: -252.429004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.429004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.429004 (E_RNA) where: Base-Base interactions energy: -156.897 where: short stacking energy: -86.279 Base-Backbone interact. energy: -0.030 local terms energy: -95.501869 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -13.750 tors. eta vs tors. theta energy: -22.012 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: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -209.179321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.179321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.179321 (E_RNA) where: Base-Base interactions energy: -120.236 where: short stacking energy: -65.077 Base-Backbone interact. energy: 2.040 local terms energy: -90.982715 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -21.300 flat angles C4'-P-C4' energy: -19.301 flat angles P-C4'-P energy: -16.069 tors. eta vs tors. theta energy: -12.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -250.807154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.807154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.807154 (E_RNA) where: Base-Base interactions energy: -165.983 where: short stacking energy: -74.900 Base-Backbone interact. energy: -0.723 local terms energy: -84.101366 where: bonds (distance) C4'-P energy: -15.474 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -13.836 flat angles P-C4'-P energy: -16.458 tors. eta vs tors. theta energy: -14.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -134.205291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.205291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.205291 (E_RNA) where: Base-Base interactions energy: -53.771 where: short stacking energy: -49.058 Base-Backbone interact. energy: -0.273 local terms energy: -80.161940 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -10.662 tors. eta vs tors. theta energy: -4.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -119.060664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.060664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.060664 (E_RNA) where: Base-Base interactions energy: -38.826 where: short stacking energy: -30.033 Base-Backbone interact. energy: -0.284 local terms energy: -79.951113 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -12.122 tors. eta vs tors. theta energy: -1.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -113.266768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.266768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.266768 (E_RNA) where: Base-Base interactions energy: -60.199 where: short stacking energy: -29.033 Base-Backbone interact. energy: -0.434 local terms energy: -52.633536 where: bonds (distance) C4'-P energy: -13.129 bonds (distance) P-C4' energy: -24.069 flat angles C4'-P-C4' energy: -9.144 flat angles P-C4'-P energy: -6.281 tors. eta vs tors. theta energy: -0.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -118.604372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.604372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.604372 (E_RNA) where: Base-Base interactions energy: -39.774 where: short stacking energy: -39.774 Base-Backbone interact. energy: 1.142 local terms energy: -79.972704 where: bonds (distance) C4'-P energy: -19.853 bonds (distance) P-C4' energy: -19.219 flat angles C4'-P-C4' energy: -24.467 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: 0.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -385.922561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.922561 (E_RNA) where: Base-Base interactions energy: -261.403 where: short stacking energy: -120.387 Base-Backbone interact. energy: -0.064 local terms energy: -124.455654 where: bonds (distance) C4'-P energy: -19.988 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -385.475292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.475292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.475292 (E_RNA) where: Base-Base interactions energy: -257.703 where: short stacking energy: -120.284 Base-Backbone interact. energy: -0.235 local terms energy: -127.537730 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -36.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -342.597108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.597108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.597108 (E_RNA) where: Base-Base interactions energy: -230.918 where: short stacking energy: -100.940 Base-Backbone interact. energy: -1.164 local terms energy: -110.515537 where: bonds (distance) C4'-P energy: -18.791 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -28.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -250.782895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.782895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.782895 (E_RNA) where: Base-Base interactions energy: -147.519 where: short stacking energy: -84.669 Base-Backbone interact. energy: -0.142 local terms energy: -103.121404 where: bonds (distance) C4'-P energy: -21.117 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -15.362 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -22.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -260.065118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.065118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.065118 (E_RNA) where: Base-Base interactions energy: -169.979 where: short stacking energy: -71.790 Base-Backbone interact. energy: -0.833 local terms energy: -89.252688 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -11.285 tors. eta vs tors. theta energy: -15.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -237.451009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.451009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.451009 (E_RNA) where: Base-Base interactions energy: -148.577 where: short stacking energy: -72.667 Base-Backbone interact. energy: -0.077 local terms energy: -88.796915 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: -15.461 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: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -134.659866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.659866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.659866 (E_RNA) where: Base-Base interactions energy: -57.659 where: short stacking energy: -46.783 Base-Backbone interact. energy: 0.350 local terms energy: -77.351149 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -22.319 flat angles C4'-P-C4' energy: -17.348 flat angles P-C4'-P energy: -14.125 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -163.162227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.162227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.162227 (E_RNA) where: Base-Base interactions energy: -79.229 where: short stacking energy: -60.569 Base-Backbone interact. energy: -0.131 local terms energy: -83.801776 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -12.661 flat angles P-C4'-P energy: -12.628 tors. eta vs tors. theta energy: -12.600 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: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -128.612223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.612223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.612223 (E_RNA) where: Base-Base interactions energy: -62.409 where: short stacking energy: -37.359 Base-Backbone interact. energy: -0.352 local terms energy: -65.851271 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -10.238 flat angles P-C4'-P energy: -2.257 tors. eta vs tors. theta energy: -5.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -107.839902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.839902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.839902 (E_RNA) where: Base-Base interactions energy: -40.308 where: short stacking energy: -35.742 Base-Backbone interact. energy: -0.052 local terms energy: -67.480425 where: bonds (distance) C4'-P energy: -12.763 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -11.535 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -2.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -401.242638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.242638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.242638 (E_RNA) where: Base-Base interactions energy: -267.819 where: short stacking energy: -119.485 Base-Backbone interact. energy: -0.291 local terms energy: -133.132038 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -387.148463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.148463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.148463 (E_RNA) where: Base-Base interactions energy: -257.651 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.427 local terms energy: -129.071128 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -36.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -344.704127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.704127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.704127 (E_RNA) where: Base-Base interactions energy: -226.689 where: short stacking energy: -103.715 Base-Backbone interact. energy: 0.200 local terms energy: -118.215110 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -22.984 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -31.791 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: 3 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -340.963909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.963909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963909 (E_RNA) where: Base-Base interactions energy: -223.020 where: short stacking energy: -110.039 Base-Backbone interact. energy: -0.244 local terms energy: -117.700072 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -14.337 tors. eta vs tors. theta energy: -33.327 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: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -232.166871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.166871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.166871 (E_RNA) where: Base-Base interactions energy: -147.649 where: short stacking energy: -77.430 Base-Backbone interact. energy: -0.119 local terms energy: -84.398395 where: bonds (distance) C4'-P energy: -20.410 bonds (distance) P-C4' energy: -16.319 flat angles C4'-P-C4' energy: -17.675 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -14.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -213.938994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.938994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.938994 (E_RNA) where: Base-Base interactions energy: -123.586 where: short stacking energy: -54.117 Base-Backbone interact. energy: -0.058 local terms energy: -90.295287 where: bonds (distance) C4'-P energy: -14.285 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -13.492 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: 9 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -134.776921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.776921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.776921 (E_RNA) where: Base-Base interactions energy: -60.455 where: short stacking energy: -52.189 Base-Backbone interact. energy: -0.500 local terms energy: -73.821112 where: bonds (distance) C4'-P energy: -19.795 bonds (distance) P-C4' energy: -19.943 flat angles C4'-P-C4' energy: -15.330 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -5.082 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: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -131.971171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.971171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.971171 (E_RNA) where: Base-Base interactions energy: -47.811 where: short stacking energy: -47.811 Base-Backbone interact. energy: -0.212 local terms energy: -83.947585 where: bonds (distance) C4'-P energy: -23.188 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -16.333 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: 9, replica: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -111.000235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.000235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.000235 (E_RNA) where: Base-Base interactions energy: -39.878 where: short stacking energy: -29.838 Base-Backbone interact. energy: -0.206 local terms energy: -70.916793 where: bonds (distance) C4'-P energy: -14.828 bonds (distance) P-C4' energy: -17.936 flat angles C4'-P-C4' energy: -21.793 flat angles P-C4'-P energy: -14.144 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -109.646240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.646240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.646240 (E_RNA) where: Base-Base interactions energy: -39.087 where: short stacking energy: -38.774 Base-Backbone interact. energy: -0.141 local terms energy: -70.417934 where: bonds (distance) C4'-P energy: -14.810 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -18.886 flat angles P-C4'-P energy: -7.716 tors. eta vs tors. theta energy: -7.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -393.548023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.548023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.548023 (E_RNA) where: Base-Base interactions energy: -271.465 where: short stacking energy: -125.880 Base-Backbone interact. energy: -0.634 local terms energy: -121.449214 where: bonds (distance) C4'-P energy: -22.002 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -389.010526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.010526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.010526 (E_RNA) where: Base-Base interactions energy: -265.219 where: short stacking energy: -123.236 Base-Backbone interact. energy: -0.073 local terms energy: -123.717898 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -17.787 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -372.223771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.223771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.223771 (E_RNA) where: Base-Base interactions energy: -249.236 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.006 local terms energy: -122.982136 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -34.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -327.047074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.047074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.047074 (E_RNA) where: Base-Base interactions energy: -221.578 where: short stacking energy: -94.689 Base-Backbone interact. energy: 0.619 local terms energy: -106.087163 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -15.902 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: -27.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -223.375377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.375377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.375377 (E_RNA) where: Base-Base interactions energy: -136.935 where: short stacking energy: -61.843 Base-Backbone interact. energy: 2.432 local terms energy: -88.871628 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -17.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -204.351521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.351521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.351521 (E_RNA) where: Base-Base interactions energy: -122.589 where: short stacking energy: -54.898 Base-Backbone interact. energy: -0.811 local terms energy: -80.951031 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -20.043 flat angles C4'-P-C4' energy: -20.015 flat angles P-C4'-P energy: -11.714 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -118.336579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.336579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.336579 (E_RNA) where: Base-Base interactions energy: -51.762 where: short stacking energy: -41.840 Base-Backbone interact. energy: -0.260 local terms energy: -66.314929 where: bonds (distance) C4'-P energy: -9.818 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -6.580 tors. eta vs tors. theta energy: -7.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -136.799553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.799553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.799553 (E_RNA) where: Base-Base interactions energy: -72.229 where: short stacking energy: -40.957 Base-Backbone interact. energy: -0.141 local terms energy: -64.429093 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -15.192 flat angles P-C4'-P energy: -3.018 tors. eta vs tors. theta energy: -3.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -137.869468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.869468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.869468 (E_RNA) where: Base-Base interactions energy: -58.999 where: short stacking energy: -31.122 Base-Backbone interact. energy: -1.070 local terms energy: -77.800523 where: bonds (distance) C4'-P energy: -18.372 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -25.085 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: 3.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -107.025150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.025150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.025150 (E_RNA) where: Base-Base interactions energy: -41.342 where: short stacking energy: -32.050 Base-Backbone interact. energy: -0.649 local terms energy: -65.034653 where: bonds (distance) C4'-P energy: -23.108 bonds (distance) P-C4' energy: -10.678 flat angles C4'-P-C4' energy: -18.133 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: 3.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -399.064813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.064813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.064813 (E_RNA) where: Base-Base interactions energy: -267.774 where: short stacking energy: -120.502 Base-Backbone interact. energy: -0.192 local terms energy: -131.098564 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -38.231 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: 3 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -382.870380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.870380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.870380 (E_RNA) where: Base-Base interactions energy: -252.657 where: short stacking energy: -105.976 Base-Backbone interact. energy: -0.384 local terms energy: -129.829500 where: bonds (distance) C4'-P energy: -20.501 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -26.810 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -380.190491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.190491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.190491 (E_RNA) where: Base-Base interactions energy: -253.822 where: short stacking energy: -117.612 Base-Backbone interact. energy: -0.045 local terms energy: -126.324338 where: bonds (distance) C4'-P energy: -26.297 bonds (distance) P-C4' energy: -23.932 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -35.905 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -329.629478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.629478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.629478 (E_RNA) where: Base-Base interactions energy: -221.708 where: short stacking energy: -104.836 Base-Backbone interact. energy: -0.471 local terms energy: -107.451081 where: bonds (distance) C4'-P energy: -14.882 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -16.665 flat angles P-C4'-P energy: -18.816 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: 5, replica: 4 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -228.695114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.695114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.695114 (E_RNA) where: Base-Base interactions energy: -145.013 where: short stacking energy: -68.930 Base-Backbone interact. energy: -0.700 local terms energy: -82.981830 where: bonds (distance) C4'-P energy: -13.955 bonds (distance) P-C4' energy: -21.486 flat angles C4'-P-C4' energy: -15.150 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -14.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -219.984711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.984711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.984711 (E_RNA) where: Base-Base interactions energy: -127.708 where: short stacking energy: -75.349 Base-Backbone interact. energy: -0.628 local terms energy: -91.648754 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -22.178 flat angles P-C4'-P energy: -14.826 tors. eta vs tors. theta energy: -13.036 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: 29 Temperature: 1.200000 Total energy: -133.641302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.641302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.641302 (E_RNA) where: Base-Base interactions energy: -62.930 where: short stacking energy: -50.686 Base-Backbone interact. energy: -0.206 local terms energy: -70.505886 where: bonds (distance) C4'-P energy: -13.272 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -13.596 tors. eta vs tors. theta energy: -5.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -142.017649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.017649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.017649 (E_RNA) where: Base-Base interactions energy: -68.281 where: short stacking energy: -43.982 Base-Backbone interact. energy: -0.769 local terms energy: -72.967432 where: bonds (distance) C4'-P energy: -22.594 bonds (distance) P-C4' energy: -16.547 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -8.159 tors. eta vs tors. theta energy: -6.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -109.964175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.964175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.964175 (E_RNA) where: Base-Base interactions energy: -49.188 where: short stacking energy: -39.624 Base-Backbone interact. energy: -0.233 local terms energy: -60.542973 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -9.723 flat angles P-C4'-P energy: -8.253 tors. eta vs tors. theta energy: -2.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -105.890611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.890611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.890611 (E_RNA) where: Base-Base interactions energy: -34.450 where: short stacking energy: -30.003 Base-Backbone interact. energy: -0.300 local terms energy: -71.141013 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -13.786 flat angles P-C4'-P energy: -9.800 tors. eta vs tors. theta energy: -4.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -393.891951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.891951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891951 (E_RNA) where: Base-Base interactions energy: -262.259 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.002 local terms energy: -131.630910 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -28.606 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -35.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -388.330223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.330223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.330223 (E_RNA) where: Base-Base interactions energy: -258.138 where: short stacking energy: -121.239 Base-Backbone interact. energy: -0.703 local terms energy: -129.489338 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -39.160 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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -352.116051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.116051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.116051 (E_RNA) where: Base-Base interactions energy: -236.768 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.005 local terms energy: -115.343722 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -23.341 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -29.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -374.366899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366899 (E_RNA) where: Base-Base interactions energy: -250.510 where: short stacking energy: -118.991 Base-Backbone interact. energy: -0.321 local terms energy: -123.535434 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.797 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -257.614514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.614514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.614514 (E_RNA) where: Base-Base interactions energy: -166.624 where: short stacking energy: -64.170 Base-Backbone interact. energy: -0.394 local terms energy: -90.597119 where: bonds (distance) C4'-P energy: -18.999 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -20.304 flat angles P-C4'-P energy: -14.286 tors. eta vs tors. theta energy: -16.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -214.976676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.976676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.976676 (E_RNA) where: Base-Base interactions energy: -120.225 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.015 local terms energy: -94.736836 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -17.523 flat angles P-C4'-P energy: -14.842 tors. eta vs tors. theta energy: -20.435 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: 10 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -156.833002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.833002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.833002 (E_RNA) where: Base-Base interactions energy: -79.354 where: short stacking energy: -46.718 Base-Backbone interact. energy: 0.381 local terms energy: -77.860452 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -22.851 flat angles P-C4'-P energy: -9.091 tors. eta vs tors. theta energy: -4.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -117.779330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.779330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.779330 (E_RNA) where: Base-Base interactions energy: -36.503 where: short stacking energy: -34.354 Base-Backbone interact. energy: -0.407 local terms energy: -80.868900 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -17.631 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -5.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -126.721524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.721524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.721524 (E_RNA) where: Base-Base interactions energy: -55.225 where: short stacking energy: -42.593 Base-Backbone interact. energy: 0.433 local terms energy: -71.929987 where: bonds (distance) C4'-P energy: -20.363 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -19.962 flat angles P-C4'-P energy: -3.479 tors. eta vs tors. theta energy: -6.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -115.946916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.946916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.946916 (E_RNA) where: Base-Base interactions energy: -35.433 where: short stacking energy: -35.433 Base-Backbone interact. energy: -0.606 local terms energy: -79.907065 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -22.495 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -3.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -390.532931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.532931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.532931 (E_RNA) where: Base-Base interactions energy: -261.454 where: short stacking energy: -114.873 Base-Backbone interact. energy: -0.422 local terms energy: -128.656772 where: bonds (distance) C4'-P energy: -22.454 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -19.547 tors. eta vs tors. theta energy: -33.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -382.799852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.799852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.799852 (E_RNA) where: Base-Base interactions energy: -262.849 where: short stacking energy: -122.384 Base-Backbone interact. energy: -0.633 local terms energy: -119.318515 where: bonds (distance) C4'-P energy: -20.393 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -34.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -341.766504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.766504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.766504 (E_RNA) where: Base-Base interactions energy: -226.767 where: short stacking energy: -105.187 Base-Backbone interact. energy: -0.176 local terms energy: -114.823028 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -17.623 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: 2 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -369.789771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.789771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.789771 (E_RNA) where: Base-Base interactions energy: -251.833 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.015 local terms energy: -117.940875 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -32.179 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: 4 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -267.984367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.984367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.984367 (E_RNA) where: Base-Base interactions energy: -173.484 where: short stacking energy: -79.188 Base-Backbone interact. energy: 1.391 local terms energy: -95.891538 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -16.011 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -210.178306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.178306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.178306 (E_RNA) where: Base-Base interactions energy: -127.483 where: short stacking energy: -53.589 Base-Backbone interact. energy: -0.411 local terms energy: -82.284336 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -18.739 flat angles P-C4'-P energy: -9.593 tors. eta vs tors. theta energy: -12.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -129.360328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.360328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.360328 (E_RNA) where: Base-Base interactions energy: -55.400 where: short stacking energy: -45.830 Base-Backbone interact. energy: -0.185 local terms energy: -73.774785 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -14.985 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: 0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -120.070792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.070792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.070792 (E_RNA) where: Base-Base interactions energy: -41.550 where: short stacking energy: -40.152 Base-Backbone interact. energy: -0.309 local terms energy: -78.211885 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -20.376 flat angles P-C4'-P energy: -14.120 tors. eta vs tors. theta energy: -1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -132.941610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.941610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.941610 (E_RNA) where: Base-Base interactions energy: -58.410 where: short stacking energy: -33.596 Base-Backbone interact. energy: -0.890 local terms energy: -73.641588 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -19.065 flat angles P-C4'-P energy: -8.022 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -99.837655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.837655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.837655 (E_RNA) where: Base-Base interactions energy: -34.784 where: short stacking energy: -28.986 Base-Backbone interact. energy: 0.925 local terms energy: -65.978957 where: bonds (distance) C4'-P energy: -19.922 bonds (distance) P-C4' energy: -15.539 flat angles C4'-P-C4' energy: -16.038 flat angles P-C4'-P energy: -11.346 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: 1, replica: 3 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -394.588724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.588724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.588724 (E_RNA) where: Base-Base interactions energy: -279.225 where: short stacking energy: -123.580 Base-Backbone interact. energy: -0.220 local terms energy: -115.143911 where: bonds (distance) C4'-P energy: -14.643 bonds (distance) P-C4' energy: -20.941 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -35.556 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -393.403577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.403577 (E_RNA) where: Base-Base interactions energy: -269.804 where: short stacking energy: -125.664 Base-Backbone interact. energy: 0.238 local terms energy: -123.838527 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -388.860665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.860665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.860665 (E_RNA) where: Base-Base interactions energy: -270.700 where: short stacking energy: -124.749 Base-Backbone interact. energy: -0.004 local terms energy: -118.156756 where: bonds (distance) C4'-P energy: -18.400 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -36.973 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -348.828960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.828960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.828960 (E_RNA) where: Base-Base interactions energy: -233.990 where: short stacking energy: -100.126 Base-Backbone interact. energy: -0.039 local terms energy: -114.799679 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -29.383 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: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -286.811919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.811919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.811919 (E_RNA) where: Base-Base interactions energy: -190.024 where: short stacking energy: -87.445 Base-Backbone interact. energy: 1.788 local terms energy: -98.575976 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -23.127 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -19.424 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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -196.906487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.906487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.906487 (E_RNA) where: Base-Base interactions energy: -109.456 where: short stacking energy: -68.994 Base-Backbone interact. energy: -0.330 local terms energy: -87.120430 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -15.404 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -14.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -136.626760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.626760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.626760 (E_RNA) where: Base-Base interactions energy: -45.704 where: short stacking energy: -45.399 Base-Backbone interact. energy: -0.236 local terms energy: -90.686716 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -119.393408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.393408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.393408 (E_RNA) where: Base-Base interactions energy: -49.585 where: short stacking energy: -41.393 Base-Backbone interact. energy: 0.222 local terms energy: -70.030622 where: bonds (distance) C4'-P energy: -15.005 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -13.071 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -4.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -112.339430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.339430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.339430 (E_RNA) where: Base-Base interactions energy: -43.758 where: short stacking energy: -43.006 Base-Backbone interact. energy: -0.157 local terms energy: -68.424176 where: bonds (distance) C4'-P energy: -20.343 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -15.100 flat angles P-C4'-P energy: -10.177 tors. eta vs tors. theta energy: -0.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -107.654130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.654130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.654130 (E_RNA) where: Base-Base interactions energy: -46.035 where: short stacking energy: -31.622 Base-Backbone interact. energy: -0.231 local terms energy: -61.388903 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -18.453 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -7.163 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: 1, replica: 3 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -389.458133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.458133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.458133 (E_RNA) where: Base-Base interactions energy: -265.162 where: short stacking energy: -124.356 Base-Backbone interact. energy: -0.812 local terms energy: -123.484674 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -37.991 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: 2, replica: 2 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -388.918821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.918821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.918821 (E_RNA) where: Base-Base interactions energy: -266.321 where: short stacking energy: -125.261 Base-Backbone interact. energy: -0.184 local terms energy: -122.414144 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -20.518 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: 7 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -382.251397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.251397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.251397 (E_RNA) where: Base-Base interactions energy: -257.776 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.015 local terms energy: -124.460905 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -37.965 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -323.329698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.329698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.329698 (E_RNA) where: Base-Base interactions energy: -232.415 where: short stacking energy: -86.625 Base-Backbone interact. energy: -0.036 local terms energy: -90.878648 where: bonds (distance) C4'-P energy: -17.597 bonds (distance) P-C4' energy: -13.195 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -10.543 tors. eta vs tors. theta energy: -27.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -292.464630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.464630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.464630 (E_RNA) where: Base-Base interactions energy: -194.911 where: short stacking energy: -86.297 Base-Backbone interact. energy: -0.250 local terms energy: -97.303785 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -17.135 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: 1 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -200.970541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.970541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.970541 (E_RNA) where: Base-Base interactions energy: -108.039 where: short stacking energy: -53.290 Base-Backbone interact. energy: 2.280 local terms energy: -95.211887 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -27.763 flat angles C4'-P-C4' energy: -19.340 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -13.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -128.466802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.466802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.466802 (E_RNA) where: Base-Base interactions energy: -42.921 where: short stacking energy: -37.010 Base-Backbone interact. energy: -0.869 local terms energy: -84.677264 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: -2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -127.048442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.048442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.048442 (E_RNA) where: Base-Base interactions energy: -50.695 where: short stacking energy: -38.674 Base-Backbone interact. energy: -0.190 local terms energy: -76.163403 where: bonds (distance) C4'-P energy: -21.778 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -20.348 flat angles P-C4'-P energy: -11.083 tors. eta vs tors. theta energy: -0.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -107.793662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.793662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.793662 (E_RNA) where: Base-Base interactions energy: -38.188 where: short stacking energy: -35.623 Base-Backbone interact. energy: -0.053 local terms energy: -69.552169 where: bonds (distance) C4'-P energy: -14.410 bonds (distance) P-C4' energy: -22.877 flat angles C4'-P-C4' energy: -19.421 flat angles P-C4'-P energy: -8.677 tors. eta vs tors. theta energy: -4.167 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: 33 Temperature: 1.350000 Total energy: -113.976881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.976881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.976881 (E_RNA) where: Base-Base interactions energy: -46.783 where: short stacking energy: -35.846 Base-Backbone interact. energy: -1.291 local terms energy: -65.902647 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -16.014 flat angles P-C4'-P energy: -10.116 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: 34 Temperature: 0.900000 Total energy: -405.701750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.701750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.701750 (E_RNA) where: Base-Base interactions energy: -276.645 where: short stacking energy: -124.518 Base-Backbone interact. energy: -0.001 local terms energy: -129.056138 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.623 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: 2, replica: 3 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -390.970123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.970123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.970123 (E_RNA) where: Base-Base interactions energy: -263.863 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.008 local terms energy: -127.099846 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -377.549539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.549539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.549539 (E_RNA) where: Base-Base interactions energy: -254.569 where: short stacking energy: -106.557 Base-Backbone interact. energy: -1.114 local terms energy: -121.866521 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -21.138 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -16.014 tors. eta vs tors. theta energy: -34.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -325.127285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.127285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.127285 (E_RNA) where: Base-Base interactions energy: -221.718 where: short stacking energy: -86.802 Base-Backbone interact. energy: -0.827 local terms energy: -102.581582 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -18.649 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -12.196 tors. eta vs tors. theta energy: -23.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -300.753640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.753640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.753640 (E_RNA) where: Base-Base interactions energy: -195.612 where: short stacking energy: -83.536 Base-Backbone interact. energy: -0.150 local terms energy: -104.991156 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -19.928 flat angles P-C4'-P energy: -18.165 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: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -208.897469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.897469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.897469 (E_RNA) where: Base-Base interactions energy: -112.957 where: short stacking energy: -68.261 Base-Backbone interact. energy: 0.275 local terms energy: -96.215925 where: bonds (distance) C4'-P energy: -19.317 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -19.966 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -16.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -125.094993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.094993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.094993 (E_RNA) where: Base-Base interactions energy: -49.912 where: short stacking energy: -37.387 Base-Backbone interact. energy: -1.257 local terms energy: -73.925920 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -17.328 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -2.699 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: 8, replica: 6 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -131.071079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.071079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.071079 (E_RNA) where: Base-Base interactions energy: -56.896 where: short stacking energy: -38.617 Base-Backbone interact. energy: -0.349 local terms energy: -73.825734 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -20.861 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -8.789 tors. eta vs tors. theta energy: -5.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -123.400395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.400395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.400395 (E_RNA) where: Base-Base interactions energy: -51.274 where: short stacking energy: -51.092 Base-Backbone interact. energy: 1.230 local terms energy: -73.356376 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -17.759 flat angles C4'-P-C4' energy: -23.680 flat angles P-C4'-P energy: -9.076 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -104.677794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.677794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.677794 (E_RNA) where: Base-Base interactions energy: -35.673 where: short stacking energy: -35.673 Base-Backbone interact. energy: -0.024 local terms energy: -68.980864 where: bonds (distance) C4'-P energy: -18.261 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -12.787 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -1.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -383.677207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.677207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.677207 (E_RNA) where: Base-Base interactions energy: -261.628 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.332 local terms energy: -121.717529 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -20.230 flat angles P-C4'-P energy: -20.734 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: 2, replica: 3 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -386.103494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.103494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.103494 (E_RNA) where: Base-Base interactions energy: -265.971 where: short stacking energy: -114.061 Base-Backbone interact. energy: -0.002 local terms energy: -120.130727 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -33.893 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: 35 Temperature: 1.000000 Total energy: -375.678508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.678508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.678508 (E_RNA) where: Base-Base interactions energy: -254.638 where: short stacking energy: -112.788 Base-Backbone interact. energy: -0.114 local terms energy: -120.926946 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -22.842 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -32.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -340.858085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.858085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.858085 (E_RNA) where: Base-Base interactions energy: -227.245 where: short stacking energy: -94.931 Base-Backbone interact. energy: -0.009 local terms energy: -113.603737 where: bonds (distance) C4'-P energy: -16.643 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -27.474 flat angles P-C4'-P energy: -18.958 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: 4 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -271.454543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.454543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.454543 (E_RNA) where: Base-Base interactions energy: -167.474 where: short stacking energy: -71.020 Base-Backbone interact. energy: -0.704 local terms energy: -103.276459 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -15.414 tors. eta vs tors. theta energy: -16.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -205.047743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.047743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.047743 (E_RNA) where: Base-Base interactions energy: -103.936 where: short stacking energy: -68.054 Base-Backbone interact. energy: -0.074 local terms energy: -101.037371 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -131.325065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.325065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.325065 (E_RNA) where: Base-Base interactions energy: -50.164 where: short stacking energy: -32.829 Base-Backbone interact. energy: -0.165 local terms energy: -80.996461 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -18.519 flat angles P-C4'-P energy: -10.398 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: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -118.344226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.344226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.344226 (E_RNA) where: Base-Base interactions energy: -41.934 where: short stacking energy: -35.551 Base-Backbone interact. energy: -1.749 local terms energy: -74.661477 where: bonds (distance) C4'-P energy: -12.774 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -5.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -109.490013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.490013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.490013 (E_RNA) where: Base-Base interactions energy: -42.030 where: short stacking energy: -39.843 Base-Backbone interact. energy: 1.397 local terms energy: -68.857046 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -22.809 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -12.270 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: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -107.023303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.023303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.023303 (E_RNA) where: Base-Base interactions energy: -38.342 where: short stacking energy: -35.822 Base-Backbone interact. energy: -0.548 local terms energy: -68.133582 where: bonds (distance) C4'-P energy: -18.856 bonds (distance) P-C4' energy: -17.835 flat angles C4'-P-C4' energy: -20.067 flat angles P-C4'-P energy: -10.959 tors. eta vs tors. theta energy: -0.416 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: 1, replica: 2 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -395.760554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.760554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.760554 (E_RNA) where: Base-Base interactions energy: -266.037 where: short stacking energy: -123.279 Base-Backbone interact. energy: -0.055 local terms energy: -129.668046 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -38.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -386.365807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.365807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.365807 (E_RNA) where: Base-Base interactions energy: -260.889 where: short stacking energy: -120.409 Base-Backbone interact. energy: -0.073 local terms energy: -125.404332 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -378.860401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.860401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.860401 (E_RNA) where: Base-Base interactions energy: -255.210 where: short stacking energy: -112.064 Base-Backbone interact. energy: -0.126 local terms energy: -123.524413 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -32.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -337.100559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.100559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.100559 (E_RNA) where: Base-Base interactions energy: -231.867 where: short stacking energy: -99.720 Base-Backbone interact. energy: -0.569 local terms energy: -104.665298 where: bonds (distance) C4'-P energy: -20.934 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -16.699 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -281.711262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.711262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.711262 (E_RNA) where: Base-Base interactions energy: -176.923 where: short stacking energy: -82.887 Base-Backbone interact. energy: -1.148 local terms energy: -103.639949 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -21.762 flat angles P-C4'-P energy: -15.007 tors. eta vs tors. theta energy: -20.709 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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -224.130105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.130105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.130105 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -70.992 Base-Backbone interact. energy: -0.032 local terms energy: -106.438932 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -21.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -143.770790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.770790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.770790 (E_RNA) where: Base-Base interactions energy: -64.672 where: short stacking energy: -53.506 Base-Backbone interact. energy: 0.043 local terms energy: -79.141702 where: bonds (distance) C4'-P energy: -17.167 bonds (distance) P-C4' energy: -22.465 flat angles C4'-P-C4' energy: -22.762 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -124.692723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.692723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.692723 (E_RNA) where: Base-Base interactions energy: -47.327 where: short stacking energy: -44.904 Base-Backbone interact. energy: -0.256 local terms energy: -77.109731 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -16.709 flat angles P-C4'-P energy: -9.452 tors. eta vs tors. theta energy: -6.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -131.145139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.145139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.145139 (E_RNA) where: Base-Base interactions energy: -56.418 where: short stacking energy: -47.683 Base-Backbone interact. energy: -0.131 local terms energy: -74.595922 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -10.870 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -10.091 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: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -103.058849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.058849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.058849 (E_RNA) where: Base-Base interactions energy: -37.187 where: short stacking energy: -37.487 Base-Backbone interact. energy: 0.448 local terms energy: -66.319914 where: bonds (distance) C4'-P energy: -18.475 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -16.478 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -1.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -396.058491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.058491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.058491 (E_RNA) where: Base-Base interactions energy: -268.672 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.011 local terms energy: -127.375154 where: bonds (distance) C4'-P energy: -20.082 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -394.942958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.942958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.942958 (E_RNA) where: Base-Base interactions energy: -267.641 where: short stacking energy: -125.509 Base-Backbone interact. energy: -0.004 local terms energy: -127.297862 where: bonds (distance) C4'-P energy: -22.922 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -21.598 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -39.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -386.914002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.914002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.914002 (E_RNA) where: Base-Base interactions energy: -266.513 where: short stacking energy: -119.187 Base-Backbone interact. energy: -0.004 local terms energy: -120.397633 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -19.488 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -318.452022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.452022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.452022 (E_RNA) where: Base-Base interactions energy: -214.748 where: short stacking energy: -90.573 Base-Backbone interact. energy: -0.185 local terms energy: -103.519199 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -18.905 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.922 tors. eta vs tors. theta energy: -28.482 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: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -295.104644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.104644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.104644 (E_RNA) where: Base-Base interactions energy: -189.604 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.200 local terms energy: -105.300741 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -26.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -195.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.394014 (E_RNA) where: Base-Base interactions energy: -106.896 where: short stacking energy: -70.024 Base-Backbone interact. energy: 1.078 local terms energy: -89.576827 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -23.331 flat angles C4'-P-C4' energy: -22.682 flat angles P-C4'-P energy: -10.333 tors. eta vs tors. theta energy: -14.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -144.601499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.601499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.601499 (E_RNA) where: Base-Base interactions energy: -59.914 where: short stacking energy: -59.964 Base-Backbone interact. energy: -0.024 local terms energy: -84.663840 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -11.808 tors. eta vs tors. theta energy: -8.319 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: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -176.296696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.296696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.296696 (E_RNA) where: Base-Base interactions energy: -101.980 where: short stacking energy: -39.759 Base-Backbone interact. energy: -2.408 local terms energy: -71.908790 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -7.696 tors. eta vs tors. theta energy: -9.801 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: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -111.535725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.535725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.535725 (E_RNA) where: Base-Base interactions energy: -39.433 where: short stacking energy: -38.414 Base-Backbone interact. energy: 0.287 local terms energy: -72.389714 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -14.696 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -2.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -112.274664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.274664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.274664 (E_RNA) where: Base-Base interactions energy: -38.709 where: short stacking energy: -36.178 Base-Backbone interact. energy: 1.611 local terms energy: -75.176780 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -13.673 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: 1, replica: 7 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -389.233855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.233855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.233855 (E_RNA) where: Base-Base interactions energy: -263.388 where: short stacking energy: -127.432 Base-Backbone interact. energy: -0.516 local terms energy: -125.329667 where: bonds (distance) C4'-P energy: -21.449 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -37.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -393.154748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.154748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.154748 (E_RNA) where: Base-Base interactions energy: -264.658 where: short stacking energy: -117.466 Base-Backbone interact. energy: -0.001 local terms energy: -128.495071 where: bonds (distance) C4'-P energy: -20.434 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -17.565 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -375.548688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.548688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.548688 (E_RNA) where: Base-Base interactions energy: -252.719 where: short stacking energy: -107.158 Base-Backbone interact. energy: 0.482 local terms energy: -123.312142 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -17.294 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: 4, replica: 5 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -320.074557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.074557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.074557 (E_RNA) where: Base-Base interactions energy: -215.763 where: short stacking energy: -94.837 Base-Backbone interact. energy: -1.001 local terms energy: -103.311345 where: bonds (distance) C4'-P energy: -19.597 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -18.036 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -28.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -290.714308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.714308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.714308 (E_RNA) where: Base-Base interactions energy: -191.199 where: short stacking energy: -74.758 Base-Backbone interact. energy: -0.826 local terms energy: -98.688992 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -18.956 flat angles P-C4'-P energy: -15.549 tors. eta vs tors. theta energy: -18.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -197.772317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.772317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.772317 (E_RNA) where: Base-Base interactions energy: -105.801 where: short stacking energy: -58.407 Base-Backbone interact. energy: 0.263 local terms energy: -92.234172 where: bonds (distance) C4'-P energy: -18.063 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -17.603 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -13.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -223.265731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.265731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.265731 (E_RNA) where: Base-Base interactions energy: -151.768 where: short stacking energy: -62.943 Base-Backbone interact. energy: -1.292 local terms energy: -70.205817 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -14.388 flat angles C4'-P-C4' energy: -16.377 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -5.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -118.886733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.886733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.886733 (E_RNA) where: Base-Base interactions energy: -39.102 where: short stacking energy: -37.673 Base-Backbone interact. energy: -0.028 local terms energy: -79.757263 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -20.398 flat angles C4'-P-C4' energy: -20.058 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -3.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -113.827926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.827926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.827926 (E_RNA) where: Base-Base interactions energy: -37.144 where: short stacking energy: -32.875 Base-Backbone interact. energy: 0.139 local terms energy: -76.822772 where: bonds (distance) C4'-P energy: -18.777 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -3.930 tors. eta vs tors. theta energy: -9.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -116.051201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.051201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.051201 (E_RNA) where: Base-Base interactions energy: -38.480 where: short stacking energy: -34.279 Base-Backbone interact. energy: 0.758 local terms energy: -78.328881 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -23.342 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: 1.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -389.241068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.241068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.241068 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.051 local terms energy: -123.987109 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -375.648227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.648227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.648227 (E_RNA) where: Base-Base interactions energy: -260.476 where: short stacking energy: -110.811 Base-Backbone interact. energy: -0.241 local terms energy: -114.931038 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -23.772 flat angles P-C4'-P energy: -15.081 tors. eta vs tors. theta energy: -31.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -374.685344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.685344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.685344 (E_RNA) where: Base-Base interactions energy: -250.582 where: short stacking energy: -105.486 Base-Backbone interact. energy: -0.006 local terms energy: -124.097693 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -20.545 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -34.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -307.444384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.444384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.444384 (E_RNA) where: Base-Base interactions energy: -200.850 where: short stacking energy: -88.491 Base-Backbone interact. energy: -0.271 local terms energy: -106.322712 where: bonds (distance) C4'-P energy: -20.604 bonds (distance) P-C4' energy: -20.566 flat angles C4'-P-C4' energy: -27.234 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -24.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -308.530781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.530781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.530781 (E_RNA) where: Base-Base interactions energy: -207.786 where: short stacking energy: -89.101 Base-Backbone interact. energy: -0.102 local terms energy: -100.643094 where: bonds (distance) C4'-P energy: -18.496 bonds (distance) P-C4' energy: -24.230 flat angles C4'-P-C4' energy: -18.250 flat angles P-C4'-P energy: -10.160 tors. eta vs tors. theta energy: -29.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -247.297614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.297614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.297614 (E_RNA) where: Base-Base interactions energy: -151.466 where: short stacking energy: -65.370 Base-Backbone interact. energy: -0.173 local terms energy: -95.658638 where: bonds (distance) C4'-P energy: -13.673 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -14.634 tors. eta vs tors. theta energy: -16.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -181.871738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.871738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.871738 (E_RNA) where: Base-Base interactions energy: -101.614 where: short stacking energy: -60.196 Base-Backbone interact. energy: -0.382 local terms energy: -79.875316 where: bonds (distance) C4'-P energy: -18.020 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -20.659 flat angles P-C4'-P energy: -10.577 tors. eta vs tors. theta energy: -10.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -120.826375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.826375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.826375 (E_RNA) where: Base-Base interactions energy: -46.724 where: short stacking energy: -41.705 Base-Backbone interact. energy: 0.744 local terms energy: -74.846648 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -24.857 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -8.024 tors. eta vs tors. theta energy: -5.883 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: 39 Temperature: 1.300000 Total energy: -114.057823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.057823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.057823 (E_RNA) where: Base-Base interactions energy: -36.455 where: short stacking energy: -32.722 Base-Backbone interact. energy: -0.437 local terms energy: -77.166345 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -19.364 flat angles P-C4'-P energy: -14.917 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -100.486336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.486336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.486336 (E_RNA) where: Base-Base interactions energy: -33.721 where: short stacking energy: -33.880 Base-Backbone interact. energy: -0.135 local terms energy: -66.630100 where: bonds (distance) C4'-P energy: -14.742 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -15.791 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: 3.313 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: 40 Temperature: 0.900000 Total energy: -384.685744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.685744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.685744 (E_RNA) where: Base-Base interactions energy: -252.711 where: short stacking energy: -108.775 Base-Backbone interact. energy: -0.498 local terms energy: -131.477045 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -19.662 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: 2 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -373.421271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.421271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.421271 (E_RNA) where: Base-Base interactions energy: -254.487 where: short stacking energy: -107.113 Base-Backbone interact. energy: 0.121 local terms energy: -119.055708 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -31.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -374.596638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.596638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.596638 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -116.976 Base-Backbone interact. energy: -0.026 local terms energy: -120.380704 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -22.038 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -34.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -328.899148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.899148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.899148 (E_RNA) where: Base-Base interactions energy: -230.389 where: short stacking energy: -97.386 Base-Backbone interact. energy: -0.205 local terms energy: -98.305523 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -21.042 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -25.209 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: 40 Temperature: 1.100000 Total energy: -308.367612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.367612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.367612 (E_RNA) where: Base-Base interactions energy: -218.103 where: short stacking energy: -90.055 Base-Backbone interact. energy: -0.214 local terms energy: -90.050736 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -17.237 flat angles C4'-P-C4' energy: -19.205 flat angles P-C4'-P energy: -9.352 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -278.828720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.828720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.828720 (E_RNA) where: Base-Base interactions energy: -187.912 where: short stacking energy: -80.081 Base-Backbone interact. energy: -0.185 local terms energy: -90.731945 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -15.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -118.963073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.963073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.963073 (E_RNA) where: Base-Base interactions energy: -45.262 where: short stacking energy: -41.027 Base-Backbone interact. energy: 0.795 local terms energy: -74.495810 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -16.329 flat angles P-C4'-P energy: -11.150 tors. eta vs tors. theta energy: -7.497 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: 40 Temperature: 1.250000 Total energy: -126.972469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.972469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.972469 (E_RNA) where: Base-Base interactions energy: -53.177 where: short stacking energy: -27.726 Base-Backbone interact. energy: -1.248 local terms energy: -72.547391 where: bonds (distance) C4'-P energy: -20.505 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -16.545 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -1.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -117.331365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.331365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.331365 (E_RNA) where: Base-Base interactions energy: -49.560 where: short stacking energy: -44.721 Base-Backbone interact. energy: -0.060 local terms energy: -67.711952 where: bonds (distance) C4'-P energy: -12.459 bonds (distance) P-C4' energy: -20.697 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -16.807 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: 10, replica: 6 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -104.442060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.442060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.442060 (E_RNA) where: Base-Base interactions energy: -44.311 where: short stacking energy: -34.551 Base-Backbone interact. energy: 1.778 local terms energy: -61.909496 where: bonds (distance) C4'-P energy: -14.799 bonds (distance) P-C4' energy: -22.704 flat angles C4'-P-C4' energy: -16.135 flat angles P-C4'-P energy: -12.941 tors. eta vs tors. theta energy: 4.670 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: 7 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -398.674626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.674626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.674626 (E_RNA) where: Base-Base interactions energy: -264.835 where: short stacking energy: -115.912 Base-Backbone interact. energy: -0.615 local terms energy: -133.224943 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -18.499 tors. eta vs tors. theta energy: -38.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -394.495442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.495442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.495442 (E_RNA) where: Base-Base interactions energy: -261.737 where: short stacking energy: -125.048 Base-Backbone interact. energy: -0.003 local terms energy: -132.755154 where: bonds (distance) C4'-P energy: -22.473 bonds (distance) P-C4' energy: -26.612 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -38.445 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: 3, replica: 2 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -369.249392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.249392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.249392 (E_RNA) where: Base-Base interactions energy: -256.351 where: short stacking energy: -102.553 Base-Backbone interact. energy: -0.136 local terms energy: -112.761834 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -16.888 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: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -339.852400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.852400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.852400 (E_RNA) where: Base-Base interactions energy: -221.203 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.098 local terms energy: -118.551185 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -317.624755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.624755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.624755 (E_RNA) where: Base-Base interactions energy: -215.562 where: short stacking energy: -84.014 Base-Backbone interact. energy: 0.169 local terms energy: -102.231408 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -17.074 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -25.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -336.773421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.773421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.773421 (E_RNA) where: Base-Base interactions energy: -222.263 where: short stacking energy: -101.263 Base-Backbone interact. energy: -0.019 local terms energy: -114.491877 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.425 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -146.276952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.276952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.276952 (E_RNA) where: Base-Base interactions energy: -67.113 where: short stacking energy: -51.842 Base-Backbone interact. energy: -0.355 local terms energy: -78.809191 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -16.750 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -8.112 tors. eta vs tors. theta energy: -7.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -116.122710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.122710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.122710 (E_RNA) where: Base-Base interactions energy: -46.637 where: short stacking energy: -40.881 Base-Backbone interact. energy: -0.545 local terms energy: -68.940620 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -22.861 flat angles C4'-P-C4' energy: -15.603 flat angles P-C4'-P energy: -7.776 tors. eta vs tors. theta energy: -4.369 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: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -113.588646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.588646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.588646 (E_RNA) where: Base-Base interactions energy: -43.158 where: short stacking energy: -43.158 Base-Backbone interact. energy: 0.259 local terms energy: -70.690236 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -15.131 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -4.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -104.694616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.694616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.694616 (E_RNA) where: Base-Base interactions energy: -39.986 where: short stacking energy: -39.035 Base-Backbone interact. energy: -1.277 local terms energy: -63.431649 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -15.730 flat angles P-C4'-P energy: -11.348 tors. eta vs tors. theta energy: 0.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -388.469169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.469169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.469169 (E_RNA) where: Base-Base interactions energy: -260.924 where: short stacking energy: -119.089 Base-Backbone interact. energy: -0.757 local terms energy: -126.787836 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -27.540 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -39.462 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: 42 Temperature: 0.950000 Total energy: -388.326104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.326104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.326104 (E_RNA) where: Base-Base interactions energy: -260.788 where: short stacking energy: -122.439 Base-Backbone interact. energy: -0.003 local terms energy: -127.535118 where: bonds (distance) C4'-P energy: -26.875 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -377.861930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.861930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.861930 (E_RNA) where: Base-Base interactions energy: -267.143 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.278 local terms energy: -110.441586 where: bonds (distance) C4'-P energy: -24.479 bonds (distance) P-C4' energy: -18.102 flat angles C4'-P-C4' energy: -23.739 flat angles P-C4'-P energy: -8.784 tors. eta vs tors. theta energy: -35.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -322.331580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.331580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.331580 (E_RNA) where: Base-Base interactions energy: -218.470 where: short stacking energy: -89.532 Base-Backbone interact. energy: -0.097 local terms energy: -103.765207 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -13.783 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -29.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -357.326656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.326656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.326656 (E_RNA) where: Base-Base interactions energy: -246.073 where: short stacking energy: -109.983 Base-Backbone interact. energy: -0.042 local terms energy: -111.211508 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -15.782 tors. eta vs tors. theta energy: -29.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -302.600935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.600935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.600935 (E_RNA) where: Base-Base interactions energy: -208.460 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.814 local terms energy: -93.326476 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -22.703 flat angles P-C4'-P energy: -10.175 tors. eta vs tors. theta energy: -21.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -139.529896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.529896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.529896 (E_RNA) where: Base-Base interactions energy: -68.672 where: short stacking energy: -53.856 Base-Backbone interact. energy: -1.217 local terms energy: -69.641448 where: bonds (distance) C4'-P energy: -14.860 bonds (distance) P-C4' energy: -17.021 flat angles C4'-P-C4' energy: -20.256 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -7.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -120.265525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.265525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.265525 (E_RNA) where: Base-Base interactions energy: -46.446 where: short stacking energy: -32.379 Base-Backbone interact. energy: -1.071 local terms energy: -72.748087 where: bonds (distance) C4'-P energy: -19.350 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -13.958 flat angles P-C4'-P energy: -13.368 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: 9, replica: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -116.090649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.090649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.090649 (E_RNA) where: Base-Base interactions energy: -54.509 where: short stacking energy: -37.554 Base-Backbone interact. energy: 0.087 local terms energy: -61.669448 where: bonds (distance) C4'-P energy: -14.289 bonds (distance) P-C4' energy: -19.300 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -0.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -123.142473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.142473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.142473 (E_RNA) where: Base-Base interactions energy: -42.726 where: short stacking energy: -41.821 Base-Backbone interact. energy: -0.301 local terms energy: -80.115353 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -18.722 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -5.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -401.972549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.972549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.972549 (E_RNA) where: Base-Base interactions energy: -275.138 where: short stacking energy: -120.336 Base-Backbone interact. energy: -0.751 local terms energy: -126.083724 where: bonds (distance) C4'-P energy: -22.505 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -18.516 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: 43 Temperature: 0.950000 Total energy: -378.404429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.404429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.404429 (E_RNA) where: Base-Base interactions energy: -260.803 where: short stacking energy: -117.160 Base-Backbone interact. energy: -0.083 local terms energy: -117.518519 where: bonds (distance) C4'-P energy: -17.962 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -25.988 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -383.270615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.270615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.270615 (E_RNA) where: Base-Base interactions energy: -268.064 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.291 local terms energy: -114.915786 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -18.990 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -31.106 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: 10 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -367.094150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.094150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.094150 (E_RNA) where: Base-Base interactions energy: -248.061 where: short stacking energy: -109.205 Base-Backbone interact. energy: -0.543 local terms energy: -118.489592 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -21.018 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -33.952 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: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -291.551501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.551501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.551501 (E_RNA) where: Base-Base interactions energy: -185.687 where: short stacking energy: -83.719 Base-Backbone interact. energy: -0.184 local terms energy: -105.680166 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -22.907 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: 4 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -331.352697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.352697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.352697 (E_RNA) where: Base-Base interactions energy: -227.458 where: short stacking energy: -98.099 Base-Backbone interact. energy: -0.693 local terms energy: -103.201920 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -25.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -138.899443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.899443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.899443 (E_RNA) where: Base-Base interactions energy: -58.011 where: short stacking energy: -39.756 Base-Backbone interact. energy: 1.802 local terms energy: -82.690443 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -19.068 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -2.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -124.338829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.338829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.338829 (E_RNA) where: Base-Base interactions energy: -46.305 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.168 local terms energy: -77.865963 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -22.208 flat angles P-C4'-P energy: -5.884 tors. eta vs tors. theta energy: -7.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -119.531809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.531809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.531809 (E_RNA) where: Base-Base interactions energy: -44.894 where: short stacking energy: -34.157 Base-Backbone interact. energy: 0.209 local terms energy: -74.846083 where: bonds (distance) C4'-P energy: -20.848 bonds (distance) P-C4' energy: -19.248 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -7.902 tors. eta vs tors. theta energy: -3.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -115.498031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.498031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.498031 (E_RNA) where: Base-Base interactions energy: -42.240 where: short stacking energy: -40.339 Base-Backbone interact. energy: -0.594 local terms energy: -72.663994 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -15.380 flat angles P-C4'-P energy: -9.549 tors. eta vs tors. theta energy: -7.786 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: 2 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -390.391754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.391754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.391754 (E_RNA) where: Base-Base interactions energy: -276.281 where: short stacking energy: -120.916 Base-Backbone interact. energy: -0.627 local terms energy: -113.484334 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -17.111 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -32.431 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -380.776409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.776409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.776409 (E_RNA) where: Base-Base interactions energy: -259.815 where: short stacking energy: -116.905 Base-Backbone interact. energy: -0.377 local terms energy: -120.584254 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -30.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -388.173200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.173200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.173200 (E_RNA) where: Base-Base interactions energy: -256.808 where: short stacking energy: -119.094 Base-Backbone interact. energy: -0.614 local terms energy: -130.751359 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -373.126094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.126094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.126094 (E_RNA) where: Base-Base interactions energy: -253.377 where: short stacking energy: -109.363 Base-Backbone interact. energy: -0.104 local terms energy: -119.644650 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -15.259 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -20.849 tors. eta vs tors. theta energy: -33.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -324.347092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.347092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.347092 (E_RNA) where: Base-Base interactions energy: -218.957 where: short stacking energy: -86.304 Base-Backbone interact. energy: -0.086 local terms energy: -105.304820 where: bonds (distance) C4'-P energy: -14.559 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -26.164 flat angles P-C4'-P energy: -18.602 tors. eta vs tors. theta energy: -22.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -279.693996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.693996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.693996 (E_RNA) where: Base-Base interactions energy: -174.741 where: short stacking energy: -77.334 Base-Backbone interact. energy: -0.111 local terms energy: -104.842437 where: bonds (distance) C4'-P energy: -23.782 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -22.245 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -20.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -130.281293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.281293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.281293 (E_RNA) where: Base-Base interactions energy: -51.692 where: short stacking energy: -51.345 Base-Backbone interact. energy: -0.524 local terms energy: -78.064985 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -15.954 flat angles P-C4'-P energy: -9.061 tors. eta vs tors. theta energy: -8.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -130.399831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.399831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.399831 (E_RNA) where: Base-Base interactions energy: -51.729 where: short stacking energy: -46.023 Base-Backbone interact. energy: -0.003 local terms energy: -78.668443 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -19.874 flat angles P-C4'-P energy: -12.883 tors. eta vs tors. theta energy: -0.369 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: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -116.685859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.685859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.685859 (E_RNA) where: Base-Base interactions energy: -52.182 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.066 local terms energy: -64.437825 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -17.618 flat angles C4'-P-C4' energy: -14.414 flat angles P-C4'-P energy: -10.178 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: 6 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -121.547401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.547401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.547401 (E_RNA) where: Base-Base interactions energy: -51.190 where: short stacking energy: -40.861 Base-Backbone interact. energy: 2.376 local terms energy: -72.733914 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -14.660 flat angles P-C4'-P energy: -15.685 tors. eta vs tors. theta energy: -3.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -390.247054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.247054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.247054 (E_RNA) where: Base-Base interactions energy: -262.175 where: short stacking energy: -110.405 Base-Backbone interact. energy: -0.003 local terms energy: -128.068442 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.742 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -37.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -392.473185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.473185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.473185 (E_RNA) where: Base-Base interactions energy: -260.213 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.535 local terms energy: -131.725420 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.402 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -36.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -384.016348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.016348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.016348 (E_RNA) where: Base-Base interactions energy: -260.741 where: short stacking energy: -119.071 Base-Backbone interact. energy: -0.005 local terms energy: -123.270629 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -13.125 tors. eta vs tors. theta energy: -37.995 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: 10 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -368.544298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.544298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.544298 (E_RNA) where: Base-Base interactions energy: -252.474 where: short stacking energy: -108.768 Base-Backbone interact. energy: -0.064 local terms energy: -116.006098 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -33.126 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: 4 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -334.396758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.396758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.396758 (E_RNA) where: Base-Base interactions energy: -228.884 where: short stacking energy: -93.664 Base-Backbone interact. energy: -0.798 local terms energy: -104.714408 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -24.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -284.514605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.514605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.514605 (E_RNA) where: Base-Base interactions energy: -182.883 where: short stacking energy: -82.011 Base-Backbone interact. energy: 0.242 local terms energy: -101.873893 where: bonds (distance) C4'-P energy: -20.647 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -22.314 flat angles P-C4'-P energy: -14.392 tors. eta vs tors. theta energy: -22.942 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: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -154.988345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.988345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.988345 (E_RNA) where: Base-Base interactions energy: -80.439 where: short stacking energy: -46.325 Base-Backbone interact. energy: -0.103 local terms energy: -74.446578 where: bonds (distance) C4'-P energy: -16.836 bonds (distance) P-C4' energy: -21.790 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -7.871 tors. eta vs tors. theta energy: -6.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -127.082528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.082528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.082528 (E_RNA) where: Base-Base interactions energy: -56.648 where: short stacking energy: -40.549 Base-Backbone interact. energy: -0.284 local terms energy: -70.149925 where: bonds (distance) C4'-P energy: -14.985 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -15.267 flat angles P-C4'-P energy: -9.815 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -115.453652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.453652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.453652 (E_RNA) where: Base-Base interactions energy: -50.462 where: short stacking energy: -39.729 Base-Backbone interact. energy: -0.302 local terms energy: -64.689487 where: bonds (distance) C4'-P energy: -9.637 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -9.758 tors. eta vs tors. theta energy: -4.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -117.005006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.005006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.005006 (E_RNA) where: Base-Base interactions energy: -42.107 where: short stacking energy: -33.445 Base-Backbone interact. energy: -0.340 local terms energy: -74.557769 where: bonds (distance) C4'-P energy: -19.627 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -10.942 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: 0.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -399.108023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.108023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.108023 (E_RNA) where: Base-Base interactions energy: -276.173 where: short stacking energy: -130.042 Base-Backbone interact. energy: -0.002 local terms energy: -122.933104 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -384.287556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.287556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.287556 (E_RNA) where: Base-Base interactions energy: -254.126 where: short stacking energy: -108.973 Base-Backbone interact. energy: -0.011 local terms energy: -130.149964 where: bonds (distance) C4'-P energy: -19.355 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -37.062 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -378.235732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.235732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.235732 (E_RNA) where: Base-Base interactions energy: -251.799 where: short stacking energy: -109.830 Base-Backbone interact. energy: -1.640 local terms energy: -124.797143 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -19.763 tors. eta vs tors. theta energy: -32.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -389.661461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.661461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.661461 (E_RNA) where: Base-Base interactions energy: -274.697 where: short stacking energy: -121.191 Base-Backbone interact. energy: -0.885 local terms energy: -114.079418 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -16.560 flat angles C4'-P-C4' energy: -23.834 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -32.982 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: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -325.033031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.033031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.033031 (E_RNA) where: Base-Base interactions energy: -221.104 where: short stacking energy: -95.374 Base-Backbone interact. energy: -0.687 local terms energy: -103.242314 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -21.880 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -25.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -320.147664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.147664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.147664 (E_RNA) where: Base-Base interactions energy: -214.612 where: short stacking energy: -83.599 Base-Backbone interact. energy: -0.172 local terms energy: -105.364254 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -21.561 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -25.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -134.011408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.011408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.011408 (E_RNA) where: Base-Base interactions energy: -53.840 where: short stacking energy: -51.517 Base-Backbone interact. energy: -1.368 local terms energy: -78.803720 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -23.100 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -165.863410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.863410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.863410 (E_RNA) where: Base-Base interactions energy: -89.505 where: short stacking energy: -52.062 Base-Backbone interact. energy: 2.118 local terms energy: -78.476932 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -161.310156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.310156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.310156 (E_RNA) where: Base-Base interactions energy: -91.282 where: short stacking energy: -37.634 Base-Backbone interact. energy: -1.209 local terms energy: -68.818216 where: bonds (distance) C4'-P energy: -15.697 bonds (distance) P-C4' energy: -19.881 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -8.404 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: 10, replica: 1 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -112.035464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.035464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.035464 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -36.471 Base-Backbone interact. energy: -0.548 local terms energy: -71.245562 where: bonds (distance) C4'-P energy: -13.939 bonds (distance) P-C4' energy: -22.813 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -5.698 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: 1, replica: 2 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -386.893857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.893857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.893857 (E_RNA) where: Base-Base interactions energy: -265.707 where: short stacking energy: -125.781 Base-Backbone interact. energy: -0.236 local terms energy: -120.950780 where: bonds (distance) C4'-P energy: -20.344 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -35.940 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: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -391.810750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.810750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.810750 (E_RNA) where: Base-Base interactions energy: -261.874 where: short stacking energy: -117.470 Base-Backbone interact. energy: -0.849 local terms energy: -129.087684 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -373.268116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.268116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.268116 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -113.325 Base-Backbone interact. energy: -0.653 local terms energy: -120.210997 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -17.917 tors. eta vs tors. theta energy: -35.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -359.974493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.974493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.974493 (E_RNA) where: Base-Base interactions energy: -245.621 where: short stacking energy: -105.237 Base-Backbone interact. energy: -0.322 local terms energy: -114.032017 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -16.357 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: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -299.383268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.383268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.383268 (E_RNA) where: Base-Base interactions energy: -198.670 where: short stacking energy: -80.583 Base-Backbone interact. energy: -2.826 local terms energy: -97.887026 where: bonds (distance) C4'-P energy: -9.345 bonds (distance) P-C4' energy: -27.756 flat angles C4'-P-C4' energy: -24.443 flat angles P-C4'-P energy: -16.095 tors. eta vs tors. theta energy: -20.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -319.020738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.020738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.020738 (E_RNA) where: Base-Base interactions energy: -210.724 where: short stacking energy: -80.046 Base-Backbone interact. energy: -0.315 local terms energy: -107.982336 where: bonds (distance) C4'-P energy: -16.295 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -26.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -129.100995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.100995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.100995 (E_RNA) where: Base-Base interactions energy: -50.706 where: short stacking energy: -44.947 Base-Backbone interact. energy: 1.598 local terms energy: -79.993026 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -1.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -167.139970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.139970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.139970 (E_RNA) where: Base-Base interactions energy: -89.654 where: short stacking energy: -53.975 Base-Backbone interact. energy: -0.212 local terms energy: -77.273285 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -10.881 tors. eta vs tors. theta energy: -10.507 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: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -114.775347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.775347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.775347 (E_RNA) where: Base-Base interactions energy: -38.367 where: short stacking energy: -31.426 Base-Backbone interact. energy: -1.616 local terms energy: -74.792457 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -17.976 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -0.869 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -103.842109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.842109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.842109 (E_RNA) where: Base-Base interactions energy: -38.825 where: short stacking energy: -36.884 Base-Backbone interact. energy: -2.089 local terms energy: -62.927670 where: bonds (distance) C4'-P energy: -14.547 bonds (distance) P-C4' energy: -17.113 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -1.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -390.595103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.595103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.595103 (E_RNA) where: Base-Base interactions energy: -270.498 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.002 local terms energy: -120.095111 where: bonds (distance) C4'-P energy: -15.792 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -25.829 flat angles P-C4'-P energy: -21.904 tors. eta vs tors. theta energy: -35.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -387.287384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.287384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.287384 (E_RNA) where: Base-Base interactions energy: -262.586 where: short stacking energy: -117.265 Base-Backbone interact. energy: -0.042 local terms energy: -124.659523 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -25.370 flat angles P-C4'-P energy: -18.073 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -392.526951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.526951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.526951 (E_RNA) where: Base-Base interactions energy: -271.408 where: short stacking energy: -118.524 Base-Backbone interact. energy: -0.651 local terms energy: -120.467592 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.481 tors. eta vs tors. theta energy: -36.980 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: 3 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -366.227518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.227518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.227518 (E_RNA) where: Base-Base interactions energy: -257.999 where: short stacking energy: -109.438 Base-Backbone interact. energy: -0.343 local terms energy: -107.885323 where: bonds (distance) C4'-P energy: -11.184 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -21.441 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -317.782888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.782888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.782888 (E_RNA) where: Base-Base interactions energy: -217.619 where: short stacking energy: -84.982 Base-Backbone interact. energy: -1.066 local terms energy: -99.097929 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.259 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -287.623384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.623384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.623384 (E_RNA) where: Base-Base interactions energy: -194.327 where: short stacking energy: -86.921 Base-Backbone interact. energy: -0.160 local terms energy: -93.136938 where: bonds (distance) C4'-P energy: -16.102 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -13.182 tors. eta vs tors. theta energy: -20.538 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -120.445871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.445871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.445871 (E_RNA) where: Base-Base interactions energy: -56.754 where: short stacking energy: -46.187 Base-Backbone interact. energy: 1.531 local terms energy: -65.222363 where: bonds (distance) C4'-P energy: -12.844 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -16.540 flat angles P-C4'-P energy: -14.485 tors. eta vs tors. theta energy: -1.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -182.166652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.166652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.166652 (E_RNA) where: Base-Base interactions energy: -93.779 where: short stacking energy: -45.924 Base-Backbone interact. energy: -0.182 local terms energy: -88.205191 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -13.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -116.555481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.555481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.555481 (E_RNA) where: Base-Base interactions energy: -34.254 where: short stacking energy: -22.360 Base-Backbone interact. energy: -0.133 local terms energy: -82.168675 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: 0.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -115.558919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.558919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.558919 (E_RNA) where: Base-Base interactions energy: -43.028 where: short stacking energy: -33.406 Base-Backbone interact. energy: -0.920 local terms energy: -71.610836 where: bonds (distance) C4'-P energy: -18.133 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -24.128 flat angles P-C4'-P energy: -8.487 tors. eta vs tors. theta energy: 0.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -396.410284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.410284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.410284 (E_RNA) where: Base-Base interactions energy: -266.455 where: short stacking energy: -121.011 Base-Backbone interact. energy: -0.013 local terms energy: -129.942018 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -24.859 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -38.249 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: 49 Temperature: 0.950000 Total energy: -387.670296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.670296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.670296 (E_RNA) where: Base-Base interactions energy: -271.011 where: short stacking energy: -123.486 Base-Backbone interact. energy: -0.028 local terms energy: -116.631081 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -377.288461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.288461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.288461 (E_RNA) where: Base-Base interactions energy: -256.863 where: short stacking energy: -115.759 Base-Backbone interact. energy: -0.182 local terms energy: -120.243053 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -18.110 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -16.697 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: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -324.329387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.329387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.329387 (E_RNA) where: Base-Base interactions energy: -224.356 where: short stacking energy: -95.393 Base-Backbone interact. energy: -0.271 local terms energy: -99.701872 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -18.010 flat angles P-C4'-P energy: -12.397 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: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -361.687110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.687110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.687110 (E_RNA) where: Base-Base interactions energy: -250.161 where: short stacking energy: -109.481 Base-Backbone interact. energy: -1.184 local terms energy: -110.342861 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -12.280 tors. eta vs tors. theta energy: -31.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -293.786070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.786070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.786070 (E_RNA) where: Base-Base interactions energy: -196.965 where: short stacking energy: -90.576 Base-Backbone interact. energy: 0.730 local terms energy: -97.551185 where: bonds (distance) C4'-P energy: -19.705 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -11.895 tors. eta vs tors. theta energy: -25.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -150.164161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.164161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.164161 (E_RNA) where: Base-Base interactions energy: -64.136 where: short stacking energy: -42.266 Base-Backbone interact. energy: -0.111 local terms energy: -85.917153 where: bonds (distance) C4'-P energy: -20.220 bonds (distance) P-C4' energy: -22.872 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -11.252 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: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -187.852318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.852318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.852318 (E_RNA) where: Base-Base interactions energy: -105.035 where: short stacking energy: -56.946 Base-Backbone interact. energy: 0.050 local terms energy: -82.867158 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -8.810 tors. eta vs tors. theta energy: -10.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -112.026568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.026568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.026568 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -37.657 Base-Backbone interact. energy: -0.163 local terms energy: -69.332649 where: bonds (distance) C4'-P energy: -15.487 bonds (distance) P-C4' energy: -18.837 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -10.406 tors. eta vs tors. theta energy: -6.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -126.937397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.937397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.937397 (E_RNA) where: Base-Base interactions energy: -58.092 where: short stacking energy: -35.023 Base-Backbone interact. energy: 0.778 local terms energy: -69.623601 where: bonds (distance) C4'-P energy: -18.954 bonds (distance) P-C4' energy: -15.255 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -3.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -391.947101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.947101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.947101 (E_RNA) where: Base-Base interactions energy: -265.633 where: short stacking energy: -127.766 Base-Backbone interact. energy: -0.107 local terms energy: -126.207267 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -385.362615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.362615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.362615 (E_RNA) where: Base-Base interactions energy: -261.076 where: short stacking energy: -119.876 Base-Backbone interact. energy: -0.676 local terms energy: -123.609723 where: bonds (distance) C4'-P energy: -26.200 bonds (distance) P-C4' energy: -19.429 flat angles C4'-P-C4' energy: -23.444 flat angles P-C4'-P energy: -18.413 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -350.637919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.637919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.637919 (E_RNA) where: Base-Base interactions energy: -239.756 where: short stacking energy: -103.870 Base-Backbone interact. energy: -0.070 local terms energy: -110.812149 where: bonds (distance) C4'-P energy: -19.695 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -9.974 tors. eta vs tors. theta energy: -32.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -366.529255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.529255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.529255 (E_RNA) where: Base-Base interactions energy: -252.918 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.007 local terms energy: -113.604228 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -33.871 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -364.432465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.432465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.432465 (E_RNA) where: Base-Base interactions energy: -248.277 where: short stacking energy: -109.603 Base-Backbone interact. energy: -0.001 local terms energy: -116.154831 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -24.875 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.524 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: 6, replica: 5 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -315.782760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.782760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.782760 (E_RNA) where: Base-Base interactions energy: -215.009 where: short stacking energy: -82.502 Base-Backbone interact. energy: -0.615 local terms energy: -100.158445 where: bonds (distance) C4'-P energy: -18.745 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -21.580 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -27.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -196.968882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.968882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.968882 (E_RNA) where: Base-Base interactions energy: -109.696 where: short stacking energy: -59.892 Base-Backbone interact. energy: -1.410 local terms energy: -85.863506 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -19.241 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: -8.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -136.088741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.088741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.088741 (E_RNA) where: Base-Base interactions energy: -75.232 where: short stacking energy: -41.996 Base-Backbone interact. energy: -0.391 local terms energy: -60.465290 where: bonds (distance) C4'-P energy: -11.646 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -4.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -118.754569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.754569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.754569 (E_RNA) where: Base-Base interactions energy: -46.306 where: short stacking energy: -46.217 Base-Backbone interact. energy: -0.027 local terms energy: -72.421907 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -17.692 flat angles C4'-P-C4' energy: -14.170 flat angles P-C4'-P energy: -13.566 tors. eta vs tors. theta energy: -13.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -112.045136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.045136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.045136 (E_RNA) where: Base-Base interactions energy: -43.300 where: short stacking energy: -34.345 Base-Backbone interact. energy: 0.823 local terms energy: -69.567415 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -15.908 flat angles P-C4'-P energy: -8.628 tors. eta vs tors. theta energy: 1.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -401.110286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.110286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.110286 (E_RNA) where: Base-Base interactions energy: -275.671 where: short stacking energy: -128.297 Base-Backbone interact. energy: -0.532 local terms energy: -124.907214 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -23.105 flat angles C4'-P-C4' energy: -23.331 flat angles P-C4'-P energy: -19.807 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: 2, replica: 7 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -374.010625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.010625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.010625 (E_RNA) where: Base-Base interactions energy: -251.509 where: short stacking energy: -111.828 Base-Backbone interact. energy: -0.492 local terms energy: -122.009939 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -33.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -362.857491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.857491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.857491 (E_RNA) where: Base-Base interactions energy: -247.684 where: short stacking energy: -95.628 Base-Backbone interact. energy: -0.422 local terms energy: -114.751063 where: bonds (distance) C4'-P energy: -16.991 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -29.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -374.291622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.291622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.291622 (E_RNA) where: Base-Base interactions energy: -261.799 where: short stacking energy: -114.930 Base-Backbone interact. energy: -0.097 local terms energy: -112.395974 where: bonds (distance) C4'-P energy: -15.125 bonds (distance) P-C4' energy: -21.408 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -17.543 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: 5, replica: 2 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -363.106829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.106829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.106829 (E_RNA) where: Base-Base interactions energy: -243.481 where: short stacking energy: -115.603 Base-Backbone interact. energy: -0.157 local terms energy: -119.468270 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -23.265 flat angles P-C4'-P energy: -20.555 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: 6, replica: 5 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -316.006577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.006577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.006577 (E_RNA) where: Base-Base interactions energy: -212.494 where: short stacking energy: -85.367 Base-Backbone interact. energy: -0.251 local terms energy: -103.260803 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -18.704 flat angles C4'-P-C4' energy: -21.383 flat angles P-C4'-P energy: -14.090 tors. eta vs tors. theta energy: -28.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -204.103361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.103361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.103361 (E_RNA) where: Base-Base interactions energy: -115.170 where: short stacking energy: -51.534 Base-Backbone interact. energy: -0.636 local terms energy: -88.298233 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -18.437 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -11.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -116.466576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.466576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.466576 (E_RNA) where: Base-Base interactions energy: -46.011 where: short stacking energy: -28.794 Base-Backbone interact. energy: 1.172 local terms energy: -71.627455 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -17.483 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -5.753 tors. eta vs tors. theta energy: -4.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -117.986706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.986706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.986706 (E_RNA) where: Base-Base interactions energy: -38.582 where: short stacking energy: -36.669 Base-Backbone interact. energy: -2.119 local terms energy: -77.284895 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -16.981 flat angles P-C4'-P energy: -9.196 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -110.671383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.671383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.671383 (E_RNA) where: Base-Base interactions energy: -40.619 where: short stacking energy: -35.855 Base-Backbone interact. energy: 1.811 local terms energy: -71.863764 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -19.917 flat angles C4'-P-C4' energy: -18.234 flat angles P-C4'-P energy: -6.653 tors. eta vs tors. theta energy: -5.110 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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -386.872805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.872805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.872805 (E_RNA) where: Base-Base interactions energy: -262.870 where: short stacking energy: -115.584 Base-Backbone interact. energy: -0.501 local terms energy: -123.501572 where: bonds (distance) C4'-P energy: -18.533 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -17.360 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: 7 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -375.776789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.776789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.776789 (E_RNA) where: Base-Base interactions energy: -255.312 where: short stacking energy: -111.318 Base-Backbone interact. energy: -0.073 local terms energy: -120.392046 where: bonds (distance) C4'-P energy: -20.844 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -376.422763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.422763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.422763 (E_RNA) where: Base-Base interactions energy: -257.477 where: short stacking energy: -113.363 Base-Backbone interact. energy: -0.002 local terms energy: -118.944247 where: bonds (distance) C4'-P energy: -24.961 bonds (distance) P-C4' energy: -15.339 flat angles C4'-P-C4' energy: -27.681 flat angles P-C4'-P energy: -20.620 tors. eta vs tors. theta energy: -30.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -340.112266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.112266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.112266 (E_RNA) where: Base-Base interactions energy: -228.364 where: short stacking energy: -90.252 Base-Backbone interact. energy: -0.384 local terms energy: -111.363989 where: bonds (distance) C4'-P energy: -21.606 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -19.912 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -27.112 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -368.660870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.660870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.660870 (E_RNA) where: Base-Base interactions energy: -253.096 where: short stacking energy: -106.554 Base-Backbone interact. energy: -0.180 local terms energy: -115.384969 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -17.276 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: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -312.839857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.839857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.839857 (E_RNA) where: Base-Base interactions energy: -202.948 where: short stacking energy: -85.351 Base-Backbone interact. energy: -0.562 local terms energy: -109.329962 where: bonds (distance) C4'-P energy: -20.128 bonds (distance) P-C4' energy: -27.034 flat angles C4'-P-C4' energy: -18.155 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -226.439100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.439100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.439100 (E_RNA) where: Base-Base interactions energy: -135.987 where: short stacking energy: -66.527 Base-Backbone interact. energy: -0.304 local terms energy: -90.148441 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -21.004 flat angles P-C4'-P energy: -8.247 tors. eta vs tors. theta energy: -16.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -127.653377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.653377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.653377 (E_RNA) where: Base-Base interactions energy: -54.203 where: short stacking energy: -34.966 Base-Backbone interact. energy: -0.600 local terms energy: -72.850456 where: bonds (distance) C4'-P energy: -20.637 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -12.147 tors. eta vs tors. theta energy: 0.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -119.750766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.750766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.750766 (E_RNA) where: Base-Base interactions energy: -62.282 where: short stacking energy: -47.243 Base-Backbone interact. energy: -0.195 local terms energy: -57.273562 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -18.012 flat angles C4'-P-C4' energy: -2.372 flat angles P-C4'-P energy: -5.461 tors. eta vs tors. theta energy: -6.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -103.874012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.874012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.874012 (E_RNA) where: Base-Base interactions energy: -29.232 where: short stacking energy: -24.297 Base-Backbone interact. energy: -0.371 local terms energy: -74.271465 where: bonds (distance) C4'-P energy: -24.268 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -397.452657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.452657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.452657 (E_RNA) where: Base-Base interactions energy: -271.863 where: short stacking energy: -123.239 Base-Backbone interact. energy: -0.506 local terms energy: -125.083200 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -381.373066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.373066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.373066 (E_RNA) where: Base-Base interactions energy: -261.141 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.294 local terms energy: -119.937984 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -18.046 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: 3, replica: 7 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -370.607364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.607364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.607364 (E_RNA) where: Base-Base interactions energy: -257.186 where: short stacking energy: -107.721 Base-Backbone interact. energy: -0.356 local terms energy: -113.065475 where: bonds (distance) C4'-P energy: -14.000 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -26.009 flat angles P-C4'-P energy: -14.839 tors. eta vs tors. theta energy: -36.144 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: 53 Temperature: 1.050000 Total energy: -375.169626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.169626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.169626 (E_RNA) where: Base-Base interactions energy: -260.708 where: short stacking energy: -119.529 Base-Backbone interact. energy: 0.171 local terms energy: -114.632994 where: bonds (distance) C4'-P energy: -20.312 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -17.409 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: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -328.864377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.864377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.864377 (E_RNA) where: Base-Base interactions energy: -215.540 where: short stacking energy: -90.520 Base-Backbone interact. energy: -0.688 local terms energy: -112.636548 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -17.989 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -25.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -311.149111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.149111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.149111 (E_RNA) where: Base-Base interactions energy: -209.902 where: short stacking energy: -85.706 Base-Backbone interact. energy: -1.362 local terms energy: -99.885484 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -26.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -199.432244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.432244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.432244 (E_RNA) where: Base-Base interactions energy: -113.585 where: short stacking energy: -48.258 Base-Backbone interact. energy: -0.836 local terms energy: -85.010975 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -9.360 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: 8, replica: 1 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -116.338983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.338983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.338983 (E_RNA) where: Base-Base interactions energy: -46.373 where: short stacking energy: -28.815 Base-Backbone interact. energy: -0.553 local terms energy: -69.413809 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -14.198 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: 2.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -105.526927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.526927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.526927 (E_RNA) where: Base-Base interactions energy: -38.161 where: short stacking energy: -38.069 Base-Backbone interact. energy: -0.416 local terms energy: -66.949712 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -12.243 flat angles P-C4'-P energy: -10.701 tors. eta vs tors. theta energy: -1.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -105.212126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.212126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.212126 (E_RNA) where: Base-Base interactions energy: -30.072 where: short stacking energy: -22.778 Base-Backbone interact. energy: -0.917 local terms energy: -74.223201 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -13.897 flat angles C4'-P-C4' energy: -18.417 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -7.003 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: 3 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -379.316451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.316451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.316451 (E_RNA) where: Base-Base interactions energy: -262.080 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.001 local terms energy: -117.235528 where: bonds (distance) C4'-P energy: -21.391 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -28.146 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: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -386.229264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.229264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.229264 (E_RNA) where: Base-Base interactions energy: -262.614 where: short stacking energy: -120.474 Base-Backbone interact. energy: -0.031 local terms energy: -123.584126 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -21.404 flat angles P-C4'-P energy: -16.766 tors. eta vs tors. theta energy: -36.443 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: 2 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -381.366323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.366323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.366323 (E_RNA) where: Base-Base interactions energy: -258.741 where: short stacking energy: -116.825 Base-Backbone interact. energy: -0.080 local terms energy: -122.544841 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -20.639 flat angles C4'-P-C4' energy: -26.155 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -35.520 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: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -376.901070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.901070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.901070 (E_RNA) where: Base-Base interactions energy: -257.501 where: short stacking energy: -110.782 Base-Backbone interact. energy: -0.003 local terms energy: -119.397261 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -24.580 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -299.043661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.043661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.043661 (E_RNA) where: Base-Base interactions energy: -200.368 where: short stacking energy: -85.345 Base-Backbone interact. energy: -0.055 local terms energy: -98.620486 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -13.110 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -15.914 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: 6, replica: 4 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -317.043294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.043294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.043294 (E_RNA) where: Base-Base interactions energy: -223.889 where: short stacking energy: -89.126 Base-Backbone interact. energy: -0.640 local terms energy: -92.514018 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -16.566 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: -25.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -188.840201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.840201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.840201 (E_RNA) where: Base-Base interactions energy: -100.817 where: short stacking energy: -52.603 Base-Backbone interact. energy: -0.599 local terms energy: -87.424154 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -22.280 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -1.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -123.204315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.204315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.204315 (E_RNA) where: Base-Base interactions energy: -51.458 where: short stacking energy: -45.969 Base-Backbone interact. energy: -1.655 local terms energy: -70.091441 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -9.315 tors. eta vs tors. theta energy: -3.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -128.437080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.437080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.437080 (E_RNA) where: Base-Base interactions energy: -49.824 where: short stacking energy: -47.348 Base-Backbone interact. energy: -0.143 local terms energy: -78.469762 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -16.804 flat angles C4'-P-C4' energy: -18.749 flat angles P-C4'-P energy: -13.165 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: 10, replica: 6 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -107.046779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.046779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.046779 (E_RNA) where: Base-Base interactions energy: -43.942 where: short stacking energy: -42.571 Base-Backbone interact. energy: -0.773 local terms energy: -62.331786 where: bonds (distance) C4'-P energy: -14.381 bonds (distance) P-C4' energy: -18.735 flat angles C4'-P-C4' energy: -12.526 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -3.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -377.373073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.373073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.373073 (E_RNA) where: Base-Base interactions energy: -258.808 where: short stacking energy: -116.738 Base-Backbone interact. energy: -0.292 local terms energy: -118.272878 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -19.538 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -35.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -398.410664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.410664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.410664 (E_RNA) where: Base-Base interactions energy: -277.588 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.003 local terms energy: -120.819558 where: bonds (distance) C4'-P energy: -21.266 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -26.124 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -34.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -385.589727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.589727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.589727 (E_RNA) where: Base-Base interactions energy: -261.987 where: short stacking energy: -110.363 Base-Backbone interact. energy: -0.908 local terms energy: -122.694506 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -17.467 tors. eta vs tors. theta energy: -34.007 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: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -382.216704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.216704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216704 (E_RNA) where: Base-Base interactions energy: -261.541 where: short stacking energy: -117.136 Base-Backbone interact. energy: -0.080 local terms energy: -120.596107 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -24.271 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -309.473413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.473413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.473413 (E_RNA) where: Base-Base interactions energy: -203.958 where: short stacking energy: -86.206 Base-Backbone interact. energy: -0.710 local terms energy: -104.805341 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -21.230 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -25.396 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: 6, replica: 4 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -312.632434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.632434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.632434 (E_RNA) where: Base-Base interactions energy: -218.671 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.188 local terms energy: -93.773167 where: bonds (distance) C4'-P energy: -19.824 bonds (distance) P-C4' energy: -14.983 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -213.753598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.753598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.753598 (E_RNA) where: Base-Base interactions energy: -128.846 where: short stacking energy: -65.445 Base-Backbone interact. energy: -0.597 local terms energy: -84.310134 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -16.678 flat angles C4'-P-C4' energy: -17.143 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -15.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -125.858628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.858628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.858628 (E_RNA) where: Base-Base interactions energy: -48.473 where: short stacking energy: -48.473 Base-Backbone interact. energy: -0.264 local terms energy: -77.121865 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -21.356 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -3.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -114.236057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.236057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.236057 (E_RNA) where: Base-Base interactions energy: -39.865 where: short stacking energy: -34.101 Base-Backbone interact. energy: -0.362 local terms energy: -74.009526 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -18.763 flat angles C4'-P-C4' energy: -17.929 flat angles P-C4'-P energy: -10.045 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -103.761657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.761657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.761657 (E_RNA) where: Base-Base interactions energy: -41.611 where: short stacking energy: -41.450 Base-Backbone interact. energy: -0.128 local terms energy: -62.022817 where: bonds (distance) C4'-P energy: -15.690 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -14.282 flat angles P-C4'-P energy: -5.417 tors. eta vs tors. theta energy: -4.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -392.868719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.868719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.868719 (E_RNA) where: Base-Base interactions energy: -265.583 where: short stacking energy: -122.398 Base-Backbone interact. energy: -0.015 local terms energy: -127.270632 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -26.346 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -385.881075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.881075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.881075 (E_RNA) where: Base-Base interactions energy: -269.494 where: short stacking energy: -122.135 Base-Backbone interact. energy: -0.000 local terms energy: -116.386267 where: bonds (distance) C4'-P energy: -17.989 bonds (distance) P-C4' energy: -19.782 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -35.099 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: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -371.128816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.128816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.128816 (E_RNA) where: Base-Base interactions energy: -267.572 where: short stacking energy: -119.569 Base-Backbone interact. energy: -0.487 local terms energy: -103.069682 where: bonds (distance) C4'-P energy: -18.895 bonds (distance) P-C4' energy: -14.068 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -11.133 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -366.358702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.358702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.358702 (E_RNA) where: Base-Base interactions energy: -248.044 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.131 local terms energy: -118.183585 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -14.502 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -328.308907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.308907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.308907 (E_RNA) where: Base-Base interactions energy: -218.229 where: short stacking energy: -92.015 Base-Backbone interact. energy: -0.079 local terms energy: -110.000806 where: bonds (distance) C4'-P energy: -16.274 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -24.700 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -289.953489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.953489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.953489 (E_RNA) where: Base-Base interactions energy: -186.139 where: short stacking energy: -87.561 Base-Backbone interact. energy: -0.125 local terms energy: -103.689579 where: bonds (distance) C4'-P energy: -22.134 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -24.146 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -234.568701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.568701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.568701 (E_RNA) where: Base-Base interactions energy: -143.357 where: short stacking energy: -73.824 Base-Backbone interact. energy: -0.121 local terms energy: -91.091239 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -15.597 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -131.118601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.118601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.118601 (E_RNA) where: Base-Base interactions energy: -61.169 where: short stacking energy: -43.323 Base-Backbone interact. energy: 0.531 local terms energy: -70.480684 where: bonds (distance) C4'-P energy: -18.890 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -16.889 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -4.256 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: 56 Temperature: 1.300000 Total energy: -125.538074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.538074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.538074 (E_RNA) where: Base-Base interactions energy: -55.348 where: short stacking energy: -43.251 Base-Backbone interact. energy: -0.439 local terms energy: -69.751843 where: bonds (distance) C4'-P energy: -15.330 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -16.448 flat angles P-C4'-P energy: -12.315 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: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -106.636473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.636473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.636473 (E_RNA) where: Base-Base interactions energy: -33.214 where: short stacking energy: -33.214 Base-Backbone interact. energy: -0.771 local terms energy: -72.651016 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -19.366 flat angles C4'-P-C4' energy: -21.019 flat angles P-C4'-P energy: -9.331 tors. eta vs tors. theta energy: -1.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -394.374013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.374013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.374013 (E_RNA) where: Base-Base interactions energy: -270.994 where: short stacking energy: -117.598 Base-Backbone interact. energy: -0.019 local terms energy: -123.360825 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -34.776 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: 57 Temperature: 0.950000 Total energy: -387.606359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.606359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.606359 (E_RNA) where: Base-Base interactions energy: -259.299 where: short stacking energy: -123.578 Base-Backbone interact. energy: -0.418 local terms energy: -127.889981 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -19.332 tors. eta vs tors. theta energy: -38.442 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: 3 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -378.845327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.845327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.845327 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -108.772 Base-Backbone interact. energy: -0.306 local terms energy: -120.938411 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -30.410 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: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -363.119198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.119198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.119198 (E_RNA) where: Base-Base interactions energy: -243.007 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.476 local terms energy: -119.636385 where: bonds (distance) C4'-P energy: -17.560 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -321.263574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.263574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.263574 (E_RNA) where: Base-Base interactions energy: -217.838 where: short stacking energy: -90.733 Base-Backbone interact. energy: -0.619 local terms energy: -102.806442 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -19.946 flat angles P-C4'-P energy: -14.695 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: 6, replica: 5 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -284.971723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.971723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.971723 (E_RNA) where: Base-Base interactions energy: -195.472 where: short stacking energy: -75.058 Base-Backbone interact. energy: 0.509 local terms energy: -90.008823 where: bonds (distance) C4'-P energy: -20.181 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -14.276 flat angles P-C4'-P energy: -13.172 tors. eta vs tors. theta energy: -18.846 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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -189.966074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.966074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.966074 (E_RNA) where: Base-Base interactions energy: -104.421 where: short stacking energy: -54.972 Base-Backbone interact. energy: -0.307 local terms energy: -85.238056 where: bonds (distance) C4'-P energy: -20.856 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -19.580 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -10.007 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: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -132.436645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.436645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.436645 (E_RNA) where: Base-Base interactions energy: -59.181 where: short stacking energy: -43.621 Base-Backbone interact. energy: -1.083 local terms energy: -72.173336 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -9.596 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -6.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -111.490607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.490607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.490607 (E_RNA) where: Base-Base interactions energy: -43.575 where: short stacking energy: -39.740 Base-Backbone interact. energy: -0.726 local terms energy: -67.190090 where: bonds (distance) C4'-P energy: -18.693 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -16.351 flat angles P-C4'-P energy: -7.987 tors. eta vs tors. theta energy: -0.279 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: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -110.806478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.806478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.806478 (E_RNA) where: Base-Base interactions energy: -34.483 where: short stacking energy: -33.121 Base-Backbone interact. energy: -0.741 local terms energy: -75.582032 where: bonds (distance) C4'-P energy: -22.116 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -14.377 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -2.753 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: 58 Temperature: 0.900000 Total energy: -392.921722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.921722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.921722 (E_RNA) where: Base-Base interactions energy: -268.097 where: short stacking energy: -116.035 Base-Backbone interact. energy: -0.173 local terms energy: -124.651983 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -32.131 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: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -379.182032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.182032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.182032 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -113.795 Base-Backbone interact. energy: -0.005 local terms energy: -124.654049 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -26.644 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -366.928489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.928489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.928489 (E_RNA) where: Base-Base interactions energy: -254.648 where: short stacking energy: -108.257 Base-Backbone interact. energy: -0.246 local terms energy: -112.034803 where: bonds (distance) C4'-P energy: -19.826 bonds (distance) P-C4' energy: -16.621 flat angles C4'-P-C4' energy: -25.355 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -374.293318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.293318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.293318 (E_RNA) where: Base-Base interactions energy: -251.760 where: short stacking energy: -115.295 Base-Backbone interact. energy: -2.558 local terms energy: -119.975619 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -34.307 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: 4 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -319.787160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.787160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.787160 (E_RNA) where: Base-Base interactions energy: -214.549 where: short stacking energy: -85.570 Base-Backbone interact. energy: -0.566 local terms energy: -104.672683 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -18.298 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -26.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -293.500460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.500460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.500460 (E_RNA) where: Base-Base interactions energy: -198.918 where: short stacking energy: -83.462 Base-Backbone interact. energy: -0.581 local terms energy: -94.001070 where: bonds (distance) C4'-P energy: -18.981 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -15.177 flat angles P-C4'-P energy: -15.409 tors. eta vs tors. theta energy: -19.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -192.543516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.543516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.543516 (E_RNA) where: Base-Base interactions energy: -119.239 where: short stacking energy: -53.248 Base-Backbone interact. energy: 0.164 local terms energy: -73.468492 where: bonds (distance) C4'-P energy: -14.477 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -10.744 tors. eta vs tors. theta energy: -8.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -120.975221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.975221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.975221 (E_RNA) where: Base-Base interactions energy: -49.745 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.424 local terms energy: -70.805554 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -19.636 flat angles C4'-P-C4' energy: -21.638 flat angles P-C4'-P energy: -8.791 tors. eta vs tors. theta energy: 0.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -111.988984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.988984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.988984 (E_RNA) where: Base-Base interactions energy: -41.434 where: short stacking energy: -40.264 Base-Backbone interact. energy: 0.404 local terms energy: -70.959105 where: bonds (distance) C4'-P energy: -22.061 bonds (distance) P-C4' energy: -13.887 flat angles C4'-P-C4' energy: -15.831 flat angles P-C4'-P energy: -9.659 tors. eta vs tors. theta energy: -9.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -110.469086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.469086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.469086 (E_RNA) where: Base-Base interactions energy: -55.106 where: short stacking energy: -37.296 Base-Backbone interact. energy: -0.292 local terms energy: -55.071362 where: bonds (distance) C4'-P energy: -8.491 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: 2.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -391.833955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.833955 (E_RNA) where: Base-Base interactions energy: -270.447 where: short stacking energy: -118.576 Base-Backbone interact. energy: -0.156 local terms energy: -121.230844 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -22.515 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -34.694 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -388.223856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.223856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.223856 (E_RNA) where: Base-Base interactions energy: -263.129 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.099 local terms energy: -124.995981 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.708 flat angles P-C4'-P energy: -20.178 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -371.408652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.408652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.408652 (E_RNA) where: Base-Base interactions energy: -251.877 where: short stacking energy: -114.935 Base-Backbone interact. energy: -0.160 local terms energy: -119.371993 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -15.767 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: 3 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -375.455215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.455215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.455215 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -117.253 Base-Backbone interact. energy: -0.008 local terms energy: -112.763744 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -13.561 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: 5, replica: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -301.929814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.929814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.929814 (E_RNA) where: Base-Base interactions energy: -194.588 where: short stacking energy: -73.512 Base-Backbone interact. energy: -0.189 local terms energy: -107.152823 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -25.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -306.006877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.006877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.006877 (E_RNA) where: Base-Base interactions energy: -205.672 where: short stacking energy: -90.137 Base-Backbone interact. energy: -0.387 local terms energy: -99.947691 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -19.679 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -24.512 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: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -207.669514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.669514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.669514 (E_RNA) where: Base-Base interactions energy: -119.085 where: short stacking energy: -62.182 Base-Backbone interact. energy: 1.226 local terms energy: -89.810989 where: bonds (distance) C4'-P energy: -13.744 bonds (distance) P-C4' energy: -18.978 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -14.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -120.106155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.106155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.106155 (E_RNA) where: Base-Base interactions energy: -44.356 where: short stacking energy: -44.356 Base-Backbone interact. energy: 3.963 local terms energy: -79.712845 where: bonds (distance) C4'-P energy: -15.233 bonds (distance) P-C4' energy: -22.267 flat angles C4'-P-C4' energy: -20.268 flat angles P-C4'-P energy: -16.726 tors. eta vs tors. theta energy: -5.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -120.136219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.136219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.136219 (E_RNA) where: Base-Base interactions energy: -44.920 where: short stacking energy: -43.690 Base-Backbone interact. energy: -0.154 local terms energy: -75.061801 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -12.138 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -5.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -112.524871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.524871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.524871 (E_RNA) where: Base-Base interactions energy: -42.078 where: short stacking energy: -34.334 Base-Backbone interact. energy: -0.070 local terms energy: -70.377001 where: bonds (distance) C4'-P energy: -20.993 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -17.799 flat angles P-C4'-P energy: -5.675 tors. eta vs tors. theta energy: -1.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -397.921955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.921955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.921955 (E_RNA) where: Base-Base interactions energy: -264.134 where: short stacking energy: -122.437 Base-Backbone interact. energy: -0.009 local terms energy: -133.778889 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -28.679 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -36.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -395.606494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.606494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.606494 (E_RNA) where: Base-Base interactions energy: -263.325 where: short stacking energy: -119.939 Base-Backbone interact. energy: -0.428 local terms energy: -131.853103 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -25.326 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -385.928050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.928050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.928050 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -119.537 Base-Backbone interact. energy: -0.079 local terms energy: -122.431801 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -372.093534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.093534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.093534 (E_RNA) where: Base-Base interactions energy: -258.369 where: short stacking energy: -117.060 Base-Backbone interact. energy: -0.026 local terms energy: -113.699000 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -24.429 flat angles P-C4'-P energy: -17.058 tors. eta vs tors. theta energy: -34.328 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: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -305.221475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.221475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.221475 (E_RNA) where: Base-Base interactions energy: -203.746 where: short stacking energy: -90.692 Base-Backbone interact. energy: -0.371 local terms energy: -101.104470 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -9.014 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: 6, replica: 4 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -321.981666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.981666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.981666 (E_RNA) where: Base-Base interactions energy: -216.201 where: short stacking energy: -83.499 Base-Backbone interact. energy: -0.056 local terms energy: -105.724544 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.359 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -17.589 tors. eta vs tors. theta energy: -23.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -208.882291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.882291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.882291 (E_RNA) where: Base-Base interactions energy: -113.574 where: short stacking energy: -68.317 Base-Backbone interact. energy: -0.131 local terms energy: -95.177375 where: bonds (distance) C4'-P energy: -19.150 bonds (distance) P-C4' energy: -26.434 flat angles C4'-P-C4' energy: -16.317 flat angles P-C4'-P energy: -15.319 tors. eta vs tors. theta energy: -17.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -115.528839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.528839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.528839 (E_RNA) where: Base-Base interactions energy: -41.058 where: short stacking energy: -34.304 Base-Backbone interact. energy: -0.076 local terms energy: -74.394347 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -13.485 flat angles C4'-P-C4' energy: -19.947 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -7.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -111.645502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.645502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.645502 (E_RNA) where: Base-Base interactions energy: -47.680 where: short stacking energy: -39.367 Base-Backbone interact. energy: -1.606 local terms energy: -62.359335 where: bonds (distance) C4'-P energy: -20.301 bonds (distance) P-C4' energy: -19.847 flat angles C4'-P-C4' energy: -9.709 flat angles P-C4'-P energy: -12.349 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: 9 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -110.649577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.649577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.649577 (E_RNA) where: Base-Base interactions energy: -35.055 where: short stacking energy: -35.055 Base-Backbone interact. energy: -0.335 local terms energy: -75.259551 where: bonds (distance) C4'-P energy: -16.675 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -6.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -395.265295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.265295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.265295 (E_RNA) where: Base-Base interactions energy: -265.913 where: short stacking energy: -117.165 Base-Backbone interact. energy: -0.126 local terms energy: -129.226294 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -36.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -384.812443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.812443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.812443 (E_RNA) where: Base-Base interactions energy: -259.538 where: short stacking energy: -114.169 Base-Backbone interact. energy: -1.095 local terms energy: -124.179108 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -33.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -376.253263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.253263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.253263 (E_RNA) where: Base-Base interactions energy: -254.909 where: short stacking energy: -113.485 Base-Backbone interact. energy: -0.038 local terms energy: -121.305838 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -33.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -376.710621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.710621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.710621 (E_RNA) where: Base-Base interactions energy: -250.891 where: short stacking energy: -116.268 Base-Backbone interact. energy: -0.311 local terms energy: -125.508797 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -38.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -303.135566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.135566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.135566 (E_RNA) where: Base-Base interactions energy: -200.209 where: short stacking energy: -81.638 Base-Backbone interact. energy: -0.499 local terms energy: -102.427042 where: bonds (distance) C4'-P energy: -18.710 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -15.714 tors. eta vs tors. theta energy: -21.587 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: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -230.839430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.839430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.839430 (E_RNA) where: Base-Base interactions energy: -141.089 where: short stacking energy: -74.930 Base-Backbone interact. energy: 2.611 local terms energy: -92.361021 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -22.411 flat angles C4'-P-C4' energy: -20.373 flat angles P-C4'-P energy: -13.038 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: 4 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -325.191969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.191969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.191969 (E_RNA) where: Base-Base interactions energy: -222.513 where: short stacking energy: -93.479 Base-Backbone interact. energy: -0.191 local terms energy: -102.488187 where: bonds (distance) C4'-P energy: -20.243 bonds (distance) P-C4' energy: -22.728 flat angles C4'-P-C4' energy: -17.166 flat angles P-C4'-P energy: -14.688 tors. eta vs tors. theta energy: -27.663 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: 1 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -132.528088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.528088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.528088 (E_RNA) where: Base-Base interactions energy: -61.613 where: short stacking energy: -31.951 Base-Backbone interact. energy: -0.417 local terms energy: -70.497610 where: bonds (distance) C4'-P energy: -8.340 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -24.509 flat angles P-C4'-P energy: -15.462 tors. eta vs tors. theta energy: -1.258 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -121.019167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.019167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.019167 (E_RNA) where: Base-Base interactions energy: -52.366 where: short stacking energy: -34.706 Base-Backbone interact. energy: 0.054 local terms energy: -68.707486 where: bonds (distance) C4'-P energy: -21.012 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -15.629 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: 3.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -123.769954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.769954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.769954 (E_RNA) where: Base-Base interactions energy: -51.702 where: short stacking energy: -41.636 Base-Backbone interact. energy: 2.480 local terms energy: -74.547988 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -18.806 flat angles C4'-P-C4' energy: -13.119 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -386.981903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.981903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.981903 (E_RNA) where: Base-Base interactions energy: -257.474 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.013 local terms energy: -129.495496 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -33.998 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: 3 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -394.517746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.517746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.517746 (E_RNA) where: Base-Base interactions energy: -266.103 where: short stacking energy: -124.567 Base-Backbone interact. energy: -0.224 local terms energy: -128.191222 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -374.886109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.886109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.886109 (E_RNA) where: Base-Base interactions energy: -259.605 where: short stacking energy: -118.664 Base-Backbone interact. energy: -0.008 local terms energy: -115.273038 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -18.211 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -13.332 tors. eta vs tors. theta energy: -37.994 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: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -377.862936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.862936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.862936 (E_RNA) where: Base-Base interactions energy: -266.554 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.160 local terms energy: -111.149006 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -20.321 flat angles P-C4'-P energy: -10.084 tors. eta vs tors. theta energy: -37.082 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: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -303.495252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.495252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.495252 (E_RNA) where: Base-Base interactions energy: -199.719 where: short stacking energy: -87.680 Base-Backbone interact. energy: -0.315 local terms energy: -103.461611 where: bonds (distance) C4'-P energy: -18.449 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -13.258 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: 6, replica: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -206.520298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.520298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.520298 (E_RNA) where: Base-Base interactions energy: -118.521 where: short stacking energy: -67.581 Base-Backbone interact. energy: 0.810 local terms energy: -88.809972 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -25.170 flat angles C4'-P-C4' energy: -12.495 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -13.510 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: 4 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -319.651741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.651741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.651741 (E_RNA) where: Base-Base interactions energy: -206.942 where: short stacking energy: -91.163 Base-Backbone interact. energy: -0.631 local terms energy: -112.078560 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.822 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -134.256052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.256052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.256052 (E_RNA) where: Base-Base interactions energy: -60.776 where: short stacking energy: -42.963 Base-Backbone interact. energy: 0.464 local terms energy: -73.944040 where: bonds (distance) C4'-P energy: -13.647 bonds (distance) P-C4' energy: -20.001 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -14.560 tors. eta vs tors. theta energy: -4.471 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: 9 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -123.666847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.666847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.666847 (E_RNA) where: Base-Base interactions energy: -52.461 where: short stacking energy: -43.073 Base-Backbone interact. energy: -1.202 local terms energy: -70.003455 where: bonds (distance) C4'-P energy: -14.728 bonds (distance) P-C4' energy: -21.570 flat angles C4'-P-C4' energy: -13.041 flat angles P-C4'-P energy: -9.930 tors. eta vs tors. theta energy: -10.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -104.128606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.128606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.128606 (E_RNA) where: Base-Base interactions energy: -34.524 where: short stacking energy: -27.166 Base-Backbone interact. energy: -0.455 local terms energy: -69.149968 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -22.079 flat angles C4'-P-C4' energy: -13.348 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: -1.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -383.716609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.716609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.716609 (E_RNA) where: Base-Base interactions energy: -261.824 where: short stacking energy: -114.019 Base-Backbone interact. energy: -0.884 local terms energy: -121.008798 where: bonds (distance) C4'-P energy: -22.409 bonds (distance) P-C4' energy: -22.844 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -34.449 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: 7 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -387.031123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.031123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.031123 (E_RNA) where: Base-Base interactions energy: -261.767 where: short stacking energy: -120.961 Base-Backbone interact. energy: -0.001 local terms energy: -125.262619 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -20.716 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -21.646 tors. eta vs tors. theta energy: -34.396 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: 3, replica: 3 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -382.694899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.694899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.694899 (E_RNA) where: Base-Base interactions energy: -262.088 where: short stacking energy: -120.122 Base-Backbone interact. energy: 0.122 local terms energy: -120.728306 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -13.950 tors. eta vs tors. theta energy: -36.450 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: 63 Temperature: 1.050000 Total energy: -366.408809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.408809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.408809 (E_RNA) where: Base-Base interactions energy: -251.717 where: short stacking energy: -106.315 Base-Backbone interact. energy: 0.809 local terms energy: -115.501485 where: bonds (distance) C4'-P energy: -23.401 bonds (distance) P-C4' energy: -19.177 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -31.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -296.818433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.818433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.818433 (E_RNA) where: Base-Base interactions energy: -202.231 where: short stacking energy: -85.832 Base-Backbone interact. energy: -1.048 local terms energy: -93.539099 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -21.994 flat angles C4'-P-C4' energy: -19.472 flat angles P-C4'-P energy: -10.815 tors. eta vs tors. theta energy: -24.986 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: 4 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -321.784882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.784882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.784882 (E_RNA) where: Base-Base interactions energy: -227.177 where: short stacking energy: -95.069 Base-Backbone interact. energy: -0.112 local terms energy: -94.496430 where: bonds (distance) C4'-P energy: -17.966 bonds (distance) P-C4' energy: -19.621 flat angles C4'-P-C4' energy: -19.292 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -27.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -196.407408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.407408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.407408 (E_RNA) where: Base-Base interactions energy: -114.533 where: short stacking energy: -60.201 Base-Backbone interact. energy: 1.390 local terms energy: -83.263831 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -124.716328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.716328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.716328 (E_RNA) where: Base-Base interactions energy: -44.840 where: short stacking energy: -42.828 Base-Backbone interact. energy: -0.625 local terms energy: -79.251906 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -17.587 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: -7.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -125.357103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.357103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.357103 (E_RNA) where: Base-Base interactions energy: -59.145 where: short stacking energy: -45.130 Base-Backbone interact. energy: 3.030 local terms energy: -69.242314 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -21.776 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -12.435 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: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -103.489720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.489720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.489720 (E_RNA) where: Base-Base interactions energy: -38.885 where: short stacking energy: -23.933 Base-Backbone interact. energy: -0.467 local terms energy: -64.137769 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -26.085 flat angles C4'-P-C4' energy: -13.565 flat angles P-C4'-P energy: -12.804 tors. eta vs tors. theta energy: 6.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -397.124278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.124278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.124278 (E_RNA) where: Base-Base interactions energy: -272.905 where: short stacking energy: -120.870 Base-Backbone interact. energy: -0.884 local terms energy: -123.334824 where: bonds (distance) C4'-P energy: -20.296 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -25.724 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -37.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -385.753676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.753676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.753676 (E_RNA) where: Base-Base interactions energy: -265.196 where: short stacking energy: -124.381 Base-Backbone interact. energy: 0.915 local terms energy: -121.472565 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -380.878814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.878814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.878814 (E_RNA) where: Base-Base interactions energy: -259.192 where: short stacking energy: -118.103 Base-Backbone interact. energy: -0.003 local terms energy: -121.683638 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -23.942 flat angles P-C4'-P energy: -15.951 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -366.754923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.754923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.754923 (E_RNA) where: Base-Base interactions energy: -249.568 where: short stacking energy: -107.953 Base-Backbone interact. energy: -0.331 local terms energy: -116.855932 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -21.295 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -38.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -352.190467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.190467 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -98.525 Base-Backbone interact. energy: -0.339 local terms energy: -111.775480 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.657 flat angles P-C4'-P energy: -14.030 tors. eta vs tors. theta energy: -32.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -300.844353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.844353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.844353 (E_RNA) where: Base-Base interactions energy: -199.796 where: short stacking energy: -98.682 Base-Backbone interact. energy: -0.158 local terms energy: -100.890189 where: bonds (distance) C4'-P energy: -10.558 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -23.960 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -27.580 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: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -206.358704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.358704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.358704 (E_RNA) where: Base-Base interactions energy: -124.860 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.218 local terms energy: -81.281377 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -15.228 flat angles C4'-P-C4' energy: -19.495 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -11.742 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: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -122.965960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.965960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.965960 (E_RNA) where: Base-Base interactions energy: -38.727 where: short stacking energy: -34.540 Base-Backbone interact. energy: -0.587 local terms energy: -83.651991 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -21.998 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -5.032 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: 6 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -116.503704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.503704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.503704 (E_RNA) where: Base-Base interactions energy: -52.228 where: short stacking energy: -30.502 Base-Backbone interact. energy: 0.737 local terms energy: -65.012815 where: bonds (distance) C4'-P energy: -14.609 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -18.286 flat angles P-C4'-P energy: -8.072 tors. eta vs tors. theta energy: -1.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -115.220054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.220054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.220054 (E_RNA) where: Base-Base interactions energy: -44.633 where: short stacking energy: -27.408 Base-Backbone interact. energy: -0.229 local terms energy: -70.357740 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -15.072 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -0.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -403.060175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.060175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.060175 (E_RNA) where: Base-Base interactions energy: -276.272 where: short stacking energy: -128.550 Base-Backbone interact. energy: -0.492 local terms energy: -126.296646 where: bonds (distance) C4'-P energy: -21.283 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -375.006041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.006041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.006041 (E_RNA) where: Base-Base interactions energy: -255.224 where: short stacking energy: -117.090 Base-Backbone interact. energy: -0.077 local terms energy: -119.705122 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -13.664 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: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -382.713529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.713529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.713529 (E_RNA) where: Base-Base interactions energy: -262.459 where: short stacking energy: -115.651 Base-Backbone interact. energy: -0.302 local terms energy: -119.952595 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -367.816301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.816301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.816301 (E_RNA) where: Base-Base interactions energy: -250.696 where: short stacking energy: -109.570 Base-Backbone interact. energy: -0.305 local terms energy: -116.815724 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -16.870 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -34.130 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: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -338.909556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.909556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.909556 (E_RNA) where: Base-Base interactions energy: -228.094 where: short stacking energy: -91.927 Base-Backbone interact. energy: 0.367 local terms energy: -111.182115 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -285.254327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.254327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.254327 (E_RNA) where: Base-Base interactions energy: -187.398 where: short stacking energy: -86.985 Base-Backbone interact. energy: -0.879 local terms energy: -96.977203 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -22.652 flat angles C4'-P-C4' energy: -21.647 flat angles P-C4'-P energy: -9.418 tors. eta vs tors. theta energy: -23.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -204.819892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.819892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.819892 (E_RNA) where: Base-Base interactions energy: -132.391 where: short stacking energy: -54.343 Base-Backbone interact. energy: -0.223 local terms energy: -72.206016 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -10.877 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -4.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -124.111977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.111977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.111977 (E_RNA) where: Base-Base interactions energy: -52.348 where: short stacking energy: -39.199 Base-Backbone interact. energy: -1.125 local terms energy: -70.638992 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -14.026 flat angles C4'-P-C4' energy: -19.605 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -3.666 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: 65 Temperature: 1.300000 Total energy: -116.384230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.384230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.384230 (E_RNA) where: Base-Base interactions energy: -44.101 where: short stacking energy: -35.348 Base-Backbone interact. energy: -0.325 local terms energy: -71.957943 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: 2.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -111.221731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.221731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.221731 (E_RNA) where: Base-Base interactions energy: -42.631 where: short stacking energy: -37.613 Base-Backbone interact. energy: -1.525 local terms energy: -67.066108 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -19.140 flat angles C4'-P-C4' energy: -13.150 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -392.062331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.062331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.062331 (E_RNA) where: Base-Base interactions energy: -266.252 where: short stacking energy: -118.298 Base-Backbone interact. energy: -1.568 local terms energy: -124.242432 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -34.010 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: 7 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -374.345199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.345199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.345199 (E_RNA) where: Base-Base interactions energy: -252.370 where: short stacking energy: -113.895 Base-Backbone interact. energy: -1.261 local terms energy: -120.714736 where: bonds (distance) C4'-P energy: -17.742 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -21.538 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: 3, replica: 10 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -377.573339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.573339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.573339 (E_RNA) where: Base-Base interactions energy: -254.567 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.057 local terms energy: -122.949911 where: bonds (distance) C4'-P energy: -21.726 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -32.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -346.984795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.984795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.984795 (E_RNA) where: Base-Base interactions energy: -237.499 where: short stacking energy: -102.986 Base-Backbone interact. energy: -0.390 local terms energy: -109.096369 where: bonds (distance) C4'-P energy: -20.996 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -24.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -352.095320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.095320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.095320 (E_RNA) where: Base-Base interactions energy: -241.469 where: short stacking energy: -102.169 Base-Backbone interact. energy: -0.041 local terms energy: -110.585331 where: bonds (distance) C4'-P energy: -19.548 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -24.523 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -29.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -316.623231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.623231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.623231 (E_RNA) where: Base-Base interactions energy: -213.352 where: short stacking energy: -85.617 Base-Backbone interact. energy: -0.210 local terms energy: -103.061651 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -22.490 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -248.183236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.183236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.183236 (E_RNA) where: Base-Base interactions energy: -166.972 where: short stacking energy: -76.484 Base-Backbone interact. energy: -0.339 local terms energy: -80.872751 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -14.089 flat angles C4'-P-C4' energy: -18.453 flat angles P-C4'-P energy: -12.530 tors. eta vs tors. theta energy: -14.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -129.052689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.052689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.052689 (E_RNA) where: Base-Base interactions energy: -41.519 where: short stacking energy: -41.327 Base-Backbone interact. energy: -0.051 local terms energy: -87.482755 where: bonds (distance) C4'-P energy: -20.179 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -6.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -111.293066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.293066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.293066 (E_RNA) where: Base-Base interactions energy: -36.805 where: short stacking energy: -32.118 Base-Backbone interact. energy: -0.238 local terms energy: -74.250676 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -17.616 flat angles P-C4'-P energy: -9.986 tors. eta vs tors. theta energy: -1.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -104.594265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.594265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.594265 (E_RNA) where: Base-Base interactions energy: -31.052 where: short stacking energy: -29.255 Base-Backbone interact. energy: -0.536 local terms energy: -73.005657 where: bonds (distance) C4'-P energy: -16.898 bonds (distance) P-C4' energy: -23.872 flat angles C4'-P-C4' energy: -18.980 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -387.692677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.692677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.692677 (E_RNA) where: Base-Base interactions energy: -260.558 where: short stacking energy: -118.777 Base-Backbone interact. energy: -0.100 local terms energy: -127.034692 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.972 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -379.626488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.626488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.626488 (E_RNA) where: Base-Base interactions energy: -265.520 where: short stacking energy: -116.068 Base-Backbone interact. energy: -0.011 local terms energy: -114.095975 where: bonds (distance) C4'-P energy: -17.170 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -372.472970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.472970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.472970 (E_RNA) where: Base-Base interactions energy: -253.112 where: short stacking energy: -115.614 Base-Backbone interact. energy: 1.345 local terms energy: -120.706231 where: bonds (distance) C4'-P energy: -21.728 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -22.164 flat angles P-C4'-P energy: -17.412 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: 4, replica: 3 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -335.080147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.080147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.080147 (E_RNA) where: Base-Base interactions energy: -221.870 where: short stacking energy: -93.260 Base-Backbone interact. energy: -0.011 local terms energy: -113.199034 where: bonds (distance) C4'-P energy: -18.627 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -11.415 tors. eta vs tors. theta energy: -32.986 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: 5, replica: 4 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -326.073693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.073693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.073693 (E_RNA) where: Base-Base interactions energy: -226.941 where: short stacking energy: -100.655 Base-Backbone interact. energy: 0.071 local terms energy: -99.203413 where: bonds (distance) C4'-P energy: -16.642 bonds (distance) P-C4' energy: -15.801 flat angles C4'-P-C4' energy: -22.335 flat angles P-C4'-P energy: -16.531 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: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -320.511694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.511694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.511694 (E_RNA) where: Base-Base interactions energy: -209.491 where: short stacking energy: -92.466 Base-Backbone interact. energy: -0.229 local terms energy: -110.791673 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -17.299 flat angles C4'-P-C4' energy: -18.731 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -32.000 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: 8 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -267.782824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.782824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.782824 (E_RNA) where: Base-Base interactions energy: -195.989 where: short stacking energy: -80.321 Base-Backbone interact. energy: -0.477 local terms energy: -71.316209 where: bonds (distance) C4'-P energy: -14.783 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -2.739 tors. eta vs tors. theta energy: -16.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -124.358237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.358237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.358237 (E_RNA) where: Base-Base interactions energy: -53.181 where: short stacking energy: -37.575 Base-Backbone interact. energy: -0.231 local terms energy: -70.946254 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -10.325 tors. eta vs tors. theta energy: 0.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -115.429446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.429446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.429446 (E_RNA) where: Base-Base interactions energy: -34.125 where: short stacking energy: -32.540 Base-Backbone interact. energy: -0.159 local terms energy: -81.144961 where: bonds (distance) C4'-P energy: -12.236 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -104.326583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.326583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.326583 (E_RNA) where: Base-Base interactions energy: -25.773 where: short stacking energy: -25.594 Base-Backbone interact. energy: -0.441 local terms energy: -78.112081 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -16.743 flat angles P-C4'-P energy: -12.726 tors. eta vs tors. theta energy: -2.226 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: 10 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -388.669634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.669634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.669634 (E_RNA) where: Base-Base interactions energy: -262.242 where: short stacking energy: -118.251 Base-Backbone interact. energy: -0.005 local terms energy: -126.423048 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -387.859246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.859246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.859246 (E_RNA) where: Base-Base interactions energy: -262.007 where: short stacking energy: -117.322 Base-Backbone interact. energy: -0.288 local terms energy: -125.565042 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -17.784 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: 3, replica: 7 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -382.268486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.268486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.268486 (E_RNA) where: Base-Base interactions energy: -261.830 where: short stacking energy: -119.642 Base-Backbone interact. energy: -0.264 local terms energy: -120.175012 where: bonds (distance) C4'-P energy: -15.970 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -18.034 tors. eta vs tors. theta energy: -36.806 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: 4, replica: 3 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -320.020734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.020734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.020734 (E_RNA) where: Base-Base interactions energy: -219.753 where: short stacking energy: -101.968 Base-Backbone interact. energy: -0.462 local terms energy: -99.805295 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -11.296 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: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -332.550523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.550523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.550523 (E_RNA) where: Base-Base interactions energy: -221.843 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.662 local terms energy: -110.045353 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -15.486 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: 6, replica: 4 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -314.138674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.138674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.138674 (E_RNA) where: Base-Base interactions energy: -207.746 where: short stacking energy: -93.020 Base-Backbone interact. energy: -0.008 local terms energy: -106.384686 where: bonds (distance) C4'-P energy: -19.643 bonds (distance) P-C4' energy: -19.524 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -27.730 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: 8 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -218.744099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.744099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.744099 (E_RNA) where: Base-Base interactions energy: -129.525 where: short stacking energy: -48.581 Base-Backbone interact. energy: -0.635 local terms energy: -88.583820 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -11.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -174.266913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.266913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.266913 (E_RNA) where: Base-Base interactions energy: -105.249 where: short stacking energy: -43.330 Base-Backbone interact. energy: -0.534 local terms energy: -68.484122 where: bonds (distance) C4'-P energy: -13.975 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -13.591 flat angles P-C4'-P energy: -12.097 tors. eta vs tors. theta energy: -6.524 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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -113.945335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.945335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.945335 (E_RNA) where: Base-Base interactions energy: -39.138 where: short stacking energy: -37.530 Base-Backbone interact. energy: -1.121 local terms energy: -73.686071 where: bonds (distance) C4'-P energy: -15.235 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -10.489 tors. eta vs tors. theta energy: -2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -111.042921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.042921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.042921 (E_RNA) where: Base-Base interactions energy: -35.333 where: short stacking energy: -35.333 Base-Backbone interact. energy: -0.111 local terms energy: -75.599430 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -6.625 tors. eta vs tors. theta energy: -6.685 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: 10 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -382.269124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.269124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.269124 (E_RNA) where: Base-Base interactions energy: -263.095 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.346 local terms energy: -118.828754 where: bonds (distance) C4'-P energy: -18.939 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -14.932 tors. eta vs tors. theta energy: -36.642 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: 2, replica: 7 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -376.399329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.399329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.399329 (E_RNA) where: Base-Base interactions energy: -254.022 where: short stacking energy: -111.156 Base-Backbone interact. energy: -0.101 local terms energy: -122.276583 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -22.355 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -14.095 tors. eta vs tors. theta energy: -36.000 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: 69 Temperature: 1.000000 Total energy: -386.984942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.984942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.984942 (E_RNA) where: Base-Base interactions energy: -267.386 where: short stacking energy: -117.795 Base-Backbone interact. energy: -0.117 local terms energy: -119.481119 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -16.942 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: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -323.057166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.057166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.057166 (E_RNA) where: Base-Base interactions energy: -225.307 where: short stacking energy: -83.720 Base-Backbone interact. energy: -0.588 local terms energy: -97.162459 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -19.063 flat angles P-C4'-P energy: -13.661 tors. eta vs tors. theta energy: -19.350 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: 5, replica: 3 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -313.464190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.464190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.464190 (E_RNA) where: Base-Base interactions energy: -211.133 where: short stacking energy: -97.311 Base-Backbone interact. energy: 1.790 local terms energy: -104.122095 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -15.013 flat angles P-C4'-P energy: -15.560 tors. eta vs tors. theta energy: -30.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -315.813203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.813203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.813203 (E_RNA) where: Base-Base interactions energy: -219.694 where: short stacking energy: -96.277 Base-Backbone interact. energy: -0.185 local terms energy: -95.934424 where: bonds (distance) C4'-P energy: -18.406 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -23.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -190.140761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.140761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.140761 (E_RNA) where: Base-Base interactions energy: -107.133 where: short stacking energy: -57.530 Base-Backbone interact. energy: -0.154 local terms energy: -82.853608 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -18.250 flat angles C4'-P-C4' energy: -13.662 flat angles P-C4'-P energy: -12.035 tors. eta vs tors. theta energy: -15.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -197.999440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.999440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.999440 (E_RNA) where: Base-Base interactions energy: -107.812 where: short stacking energy: -57.727 Base-Backbone interact. energy: -0.027 local terms energy: -90.160925 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -19.807 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -14.374 tors. eta vs tors. theta energy: -14.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -112.100942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.100942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.100942 (E_RNA) where: Base-Base interactions energy: -36.752 where: short stacking energy: -35.613 Base-Backbone interact. energy: -0.407 local terms energy: -74.942429 where: bonds (distance) C4'-P energy: -19.092 bonds (distance) P-C4' energy: -18.046 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -10.874 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: 10, replica: 9 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -102.928521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.928521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.928521 (E_RNA) where: Base-Base interactions energy: -34.824 where: short stacking energy: -23.698 Base-Backbone interact. energy: 0.173 local terms energy: -68.277343 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -13.462 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -2.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -394.054960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.054960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.054960 (E_RNA) where: Base-Base interactions energy: -273.385 where: short stacking energy: -119.432 Base-Backbone interact. energy: -0.591 local terms energy: -120.078978 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -21.285 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -35.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -372.872450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.872450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.872450 (E_RNA) where: Base-Base interactions energy: -250.782 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.180 local terms energy: -121.910400 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -32.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -360.851978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.851978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.851978 (E_RNA) where: Base-Base interactions energy: -255.884 where: short stacking energy: -99.189 Base-Backbone interact. energy: 0.433 local terms energy: -105.400681 where: bonds (distance) C4'-P energy: -13.354 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -33.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -381.596953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.596953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.596953 (E_RNA) where: Base-Base interactions energy: -256.195 where: short stacking energy: -111.115 Base-Backbone interact. energy: -0.002 local terms energy: -125.399807 where: bonds (distance) C4'-P energy: -20.175 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -23.868 flat angles P-C4'-P energy: -20.570 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: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -330.662147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.662147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.662147 (E_RNA) where: Base-Base interactions energy: -220.767 where: short stacking energy: -91.081 Base-Backbone interact. energy: 0.395 local terms energy: -110.290868 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -26.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -311.025228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.025228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.025228 (E_RNA) where: Base-Base interactions energy: -200.609 where: short stacking energy: -96.434 Base-Backbone interact. energy: -0.072 local terms energy: -110.343745 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -20.047 flat angles C4'-P-C4' energy: -20.505 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -29.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -201.500431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.500431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.500431 (E_RNA) where: Base-Base interactions energy: -105.428 where: short stacking energy: -56.636 Base-Backbone interact. energy: -0.186 local terms energy: -95.886061 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.053 tors. eta vs tors. theta energy: -13.393 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: 8 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -172.093048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.093048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.093048 (E_RNA) where: Base-Base interactions energy: -103.440 where: short stacking energy: -54.611 Base-Backbone interact. energy: -0.313 local terms energy: -68.340466 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -20.257 flat angles C4'-P-C4' energy: -14.432 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -6.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -142.149188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.149188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.149188 (E_RNA) where: Base-Base interactions energy: -70.186 where: short stacking energy: -46.718 Base-Backbone interact. energy: -0.023 local terms energy: -71.940108 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -13.455 flat angles C4'-P-C4' energy: -19.692 flat angles P-C4'-P energy: -14.908 tors. eta vs tors. theta energy: -5.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -104.393339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.393339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.393339 (E_RNA) where: Base-Base interactions energy: -39.539 where: short stacking energy: -33.438 Base-Backbone interact. energy: -0.158 local terms energy: -64.696975 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -20.577 flat angles C4'-P-C4' energy: -16.887 flat angles P-C4'-P energy: -2.898 tors. eta vs tors. theta energy: -1.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -389.045028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.045028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.045028 (E_RNA) where: Base-Base interactions energy: -258.930 where: short stacking energy: -117.528 Base-Backbone interact. energy: -0.437 local terms energy: -129.677989 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -14.881 tors. eta vs tors. theta energy: -39.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -364.427253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.427253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.427253 (E_RNA) where: Base-Base interactions energy: -252.352 where: short stacking energy: -103.455 Base-Backbone interact. energy: -0.513 local terms energy: -111.562440 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -366.984060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.984060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.984060 (E_RNA) where: Base-Base interactions energy: -251.731 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.077 local terms energy: -115.176508 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -22.477 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -28.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -366.660452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.660452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.660452 (E_RNA) where: Base-Base interactions energy: -252.240 where: short stacking energy: -115.945 Base-Backbone interact. energy: -0.759 local terms energy: -113.661708 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -14.003 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.435 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: 4 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -318.472883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.472883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.472883 (E_RNA) where: Base-Base interactions energy: -210.589 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.002 local terms energy: -107.881908 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -20.198 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -26.298 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -297.863874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.863874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.863874 (E_RNA) where: Base-Base interactions energy: -197.445 where: short stacking energy: -78.601 Base-Backbone interact. energy: -0.857 local terms energy: -99.561586 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -22.148 flat angles P-C4'-P energy: -14.322 tors. eta vs tors. theta energy: -23.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -198.230724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.230724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.230724 (E_RNA) where: Base-Base interactions energy: -116.685 where: short stacking energy: -57.622 Base-Backbone interact. energy: -0.560 local terms energy: -80.985711 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -19.203 flat angles P-C4'-P energy: -6.987 tors. eta vs tors. theta energy: -11.618 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: 8, replica: 9 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -164.172149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.172149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.172149 (E_RNA) where: Base-Base interactions energy: -91.363 where: short stacking energy: -56.125 Base-Backbone interact. energy: -0.153 local terms energy: -72.656926 where: bonds (distance) C4'-P energy: -13.118 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -13.920 tors. eta vs tors. theta energy: -3.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -182.764069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.764069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.764069 (E_RNA) where: Base-Base interactions energy: -110.087 where: short stacking energy: -55.268 Base-Backbone interact. energy: -0.809 local terms energy: -71.868026 where: bonds (distance) C4'-P energy: -19.789 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -11.587 flat angles P-C4'-P energy: -5.819 tors. eta vs tors. theta energy: -10.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -107.643319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.643319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.643319 (E_RNA) where: Base-Base interactions energy: -41.067 where: short stacking energy: -30.200 Base-Backbone interact. energy: -0.612 local terms energy: -65.964052 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -20.711 flat angles C4'-P-C4' energy: -19.974 flat angles P-C4'-P energy: -4.955 tors. eta vs tors. theta energy: -2.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -360.511275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.511275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.511275 (E_RNA) where: Base-Base interactions energy: -243.964 where: short stacking energy: -104.502 Base-Backbone interact. energy: -0.015 local terms energy: -116.532500 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -31.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -392.735190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.735190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735190 (E_RNA) where: Base-Base interactions energy: -268.876 where: short stacking energy: -126.030 Base-Backbone interact. energy: -0.008 local terms energy: -123.850947 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -34.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -374.169534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.169534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.169534 (E_RNA) where: Base-Base interactions energy: -248.244 where: short stacking energy: -110.748 Base-Backbone interact. energy: -0.445 local terms energy: -125.480011 where: bonds (distance) C4'-P energy: -24.472 bonds (distance) P-C4' energy: -20.087 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -32.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -377.713172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.713172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.713172 (E_RNA) where: Base-Base interactions energy: -255.888 where: short stacking energy: -110.333 Base-Backbone interact. energy: -0.008 local terms energy: -121.816522 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -18.736 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -318.043216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.043216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.043216 (E_RNA) where: Base-Base interactions energy: -206.322 where: short stacking energy: -88.037 Base-Backbone interact. energy: -0.200 local terms energy: -111.521036 where: bonds (distance) C4'-P energy: -20.624 bonds (distance) P-C4' energy: -22.792 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -27.205 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: 4 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -319.758972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.758972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.758972 (E_RNA) where: Base-Base interactions energy: -222.096 where: short stacking energy: -89.298 Base-Backbone interact. energy: -0.231 local terms energy: -97.432002 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -15.830 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -27.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -202.197212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.197212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.197212 (E_RNA) where: Base-Base interactions energy: -119.430 where: short stacking energy: -56.599 Base-Backbone interact. energy: -0.300 local terms energy: -82.466541 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -19.280 flat angles P-C4'-P energy: -3.079 tors. eta vs tors. theta energy: -14.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -143.568711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.568711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.568711 (E_RNA) where: Base-Base interactions energy: -59.033 where: short stacking energy: -59.033 Base-Backbone interact. energy: -0.164 local terms energy: -84.371934 where: bonds (distance) C4'-P energy: -11.272 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -22.265 flat angles P-C4'-P energy: -12.576 tors. eta vs tors. theta energy: -15.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -173.810008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.810008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.810008 (E_RNA) where: Base-Base interactions energy: -100.111 where: short stacking energy: -50.448 Base-Backbone interact. energy: -0.321 local terms energy: -73.377367 where: bonds (distance) C4'-P energy: -12.097 bonds (distance) P-C4' energy: -19.472 flat angles C4'-P-C4' energy: -14.168 flat angles P-C4'-P energy: -13.971 tors. eta vs tors. theta energy: -13.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -104.855181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.855181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.855181 (E_RNA) where: Base-Base interactions energy: -41.138 where: short stacking energy: -36.347 Base-Backbone interact. energy: 0.169 local terms energy: -63.886023 where: bonds (distance) C4'-P energy: -16.683 bonds (distance) P-C4' energy: -17.162 flat angles C4'-P-C4' energy: -16.514 flat angles P-C4'-P energy: -10.026 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: 1, replica: 5 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -353.283125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.283125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.283125 (E_RNA) where: Base-Base interactions energy: -248.993 where: short stacking energy: -96.844 Base-Backbone interact. energy: -0.121 local terms energy: -104.168960 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -19.987 flat angles P-C4'-P energy: -18.713 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: 2, replica: 2 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -384.025626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.025626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.025626 (E_RNA) where: Base-Base interactions energy: -263.780 where: short stacking energy: -114.592 Base-Backbone interact. energy: -0.030 local terms energy: -120.216261 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -17.051 flat angles C4'-P-C4' energy: -26.403 flat angles P-C4'-P energy: -17.764 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: 7 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -383.287832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.287832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.287832 (E_RNA) where: Base-Base interactions energy: -266.113 where: short stacking energy: -108.420 Base-Backbone interact. energy: -0.003 local terms energy: -117.172739 where: bonds (distance) C4'-P energy: -17.744 bonds (distance) P-C4' energy: -20.823 flat angles C4'-P-C4' energy: -24.398 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -369.164307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.164307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.164307 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -116.549 Base-Backbone interact. energy: -0.045 local terms energy: -111.904812 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -14.260 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -318.583138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.583138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.583138 (E_RNA) where: Base-Base interactions energy: -210.822 where: short stacking energy: -89.553 Base-Backbone interact. energy: -0.970 local terms energy: -106.790786 where: bonds (distance) C4'-P energy: -19.454 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -20.574 flat angles P-C4'-P energy: -12.614 tors. eta vs tors. theta energy: -27.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -325.654669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.654669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.654669 (E_RNA) where: Base-Base interactions energy: -223.386 where: short stacking energy: -87.107 Base-Backbone interact. energy: -1.376 local terms energy: -100.892917 where: bonds (distance) C4'-P energy: -18.633 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.812 flat angles P-C4'-P energy: -13.272 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -206.277877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.277877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.277877 (E_RNA) where: Base-Base interactions energy: -118.154 where: short stacking energy: -60.694 Base-Backbone interact. energy: -0.672 local terms energy: -87.452082 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -18.377 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -11.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -183.703087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.703087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.703087 (E_RNA) where: Base-Base interactions energy: -97.703 where: short stacking energy: -52.526 Base-Backbone interact. energy: -0.105 local terms energy: -85.895809 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -10.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -107.738417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.738417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.738417 (E_RNA) where: Base-Base interactions energy: -46.041 where: short stacking energy: -26.140 Base-Backbone interact. energy: -0.769 local terms energy: -60.929266 where: bonds (distance) C4'-P energy: -13.823 bonds (distance) P-C4' energy: -19.247 flat angles C4'-P-C4' energy: -20.743 flat angles P-C4'-P energy: -5.119 tors. eta vs tors. theta energy: -1.997 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: 10, replica: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -107.687195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.687195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.687195 (E_RNA) where: Base-Base interactions energy: -48.348 where: short stacking energy: -35.669 Base-Backbone interact. energy: 1.500 local terms energy: -60.839770 where: bonds (distance) C4'-P energy: -11.417 bonds (distance) P-C4' energy: -20.406 flat angles C4'-P-C4' energy: -17.695 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -393.257821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.257821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.257821 (E_RNA) where: Base-Base interactions energy: -268.274 where: short stacking energy: -116.816 Base-Backbone interact. energy: -0.579 local terms energy: -124.404921 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -24.006 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -37.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -342.543887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.543887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.543887 (E_RNA) where: Base-Base interactions energy: -228.387 where: short stacking energy: -105.507 Base-Backbone interact. energy: -0.179 local terms energy: -113.978031 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -21.926 flat angles P-C4'-P energy: -16.546 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -359.705968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.705968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.705968 (E_RNA) where: Base-Base interactions energy: -242.065 where: short stacking energy: -106.576 Base-Backbone interact. energy: 0.191 local terms energy: -117.831846 where: bonds (distance) C4'-P energy: -20.832 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -18.981 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -367.927011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.927011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.927011 (E_RNA) where: Base-Base interactions energy: -265.899 where: short stacking energy: -113.747 Base-Backbone interact. energy: -0.291 local terms energy: -101.736463 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -20.101 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -33.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -324.698502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.698502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.698502 (E_RNA) where: Base-Base interactions energy: -223.282 where: short stacking energy: -91.275 Base-Backbone interact. energy: -0.262 local terms energy: -101.154644 where: bonds (distance) C4'-P energy: -20.917 bonds (distance) P-C4' energy: -16.890 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -10.683 tors. eta vs tors. theta energy: -28.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -315.836891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.836891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.836891 (E_RNA) where: Base-Base interactions energy: -224.067 where: short stacking energy: -94.622 Base-Backbone interact. energy: -0.311 local terms energy: -91.459079 where: bonds (distance) C4'-P energy: -17.490 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -23.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -199.593793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.593793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.593793 (E_RNA) where: Base-Base interactions energy: -119.410 where: short stacking energy: -59.728 Base-Backbone interact. energy: 3.056 local terms energy: -83.239416 where: bonds (distance) C4'-P energy: -19.527 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -16.757 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -7.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -174.514966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.514966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.514966 (E_RNA) where: Base-Base interactions energy: -90.647 where: short stacking energy: -53.780 Base-Backbone interact. energy: -2.149 local terms energy: -81.718894 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -10.981 tors. eta vs tors. theta energy: -14.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -124.732902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.732902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.732902 (E_RNA) where: Base-Base interactions energy: -46.549 where: short stacking energy: -42.654 Base-Backbone interact. energy: -0.379 local terms energy: -77.805138 where: bonds (distance) C4'-P energy: -18.450 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -18.214 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -7.245 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: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -115.180368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.180368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.180368 (E_RNA) where: Base-Base interactions energy: -41.086 where: short stacking energy: -28.046 Base-Backbone interact. energy: -1.093 local terms energy: -73.001463 where: bonds (distance) C4'-P energy: -15.681 bonds (distance) P-C4' energy: -16.147 flat angles C4'-P-C4' energy: -23.421 flat angles P-C4'-P energy: -16.629 tors. eta vs tors. theta energy: -1.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -393.293200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.293200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.293200 (E_RNA) where: Base-Base interactions energy: -267.091 where: short stacking energy: -125.227 Base-Backbone interact. energy: -0.185 local terms energy: -126.017661 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -36.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -377.373743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.373743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.373743 (E_RNA) where: Base-Base interactions energy: -257.002 where: short stacking energy: -111.796 Base-Backbone interact. energy: -0.002 local terms energy: -120.369611 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -35.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -356.751393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.751393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.751393 (E_RNA) where: Base-Base interactions energy: -232.884 where: short stacking energy: -99.837 Base-Backbone interact. energy: -0.070 local terms energy: -123.797511 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.646 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -16.972 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: 4, replica: 7 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -381.744653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.744653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.744653 (E_RNA) where: Base-Base interactions energy: -260.901 where: short stacking energy: -121.380 Base-Backbone interact. energy: -0.868 local terms energy: -119.976052 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -12.677 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -340.085178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.085178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.085178 (E_RNA) where: Base-Base interactions energy: -230.121 where: short stacking energy: -90.509 Base-Backbone interact. energy: -0.735 local terms energy: -109.229158 where: bonds (distance) C4'-P energy: -16.486 bonds (distance) P-C4' energy: -20.296 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -19.600 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: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -303.705193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.705193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.705193 (E_RNA) where: Base-Base interactions energy: -198.871 where: short stacking energy: -87.200 Base-Backbone interact. energy: -0.172 local terms energy: -104.662756 where: bonds (distance) C4'-P energy: -15.467 bonds (distance) P-C4' energy: -20.963 flat angles C4'-P-C4' energy: -24.047 flat angles P-C4'-P energy: -19.777 tors. eta vs tors. theta energy: -24.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -200.594621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.594621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.594621 (E_RNA) where: Base-Base interactions energy: -117.124 where: short stacking energy: -58.706 Base-Backbone interact. energy: -0.180 local terms energy: -83.290452 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -15.436 flat angles P-C4'-P energy: -15.811 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: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -186.237299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.237299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.237299 (E_RNA) where: Base-Base interactions energy: -97.000 where: short stacking energy: -58.378 Base-Backbone interact. energy: -0.119 local terms energy: -89.118998 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -11.297 tors. eta vs tors. theta energy: -8.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -117.015494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.015494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.015494 (E_RNA) where: Base-Base interactions energy: -54.090 where: short stacking energy: -38.057 Base-Backbone interact. energy: -1.029 local terms energy: -61.896180 where: bonds (distance) C4'-P energy: -18.454 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -15.832 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: -2.211 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: 10, replica: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -107.268798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.268798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.268798 (E_RNA) where: Base-Base interactions energy: -33.418 where: short stacking energy: -32.417 Base-Backbone interact. energy: 0.197 local terms energy: -74.048560 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -17.331 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -1.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -392.369140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.369140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.369140 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.310 local terms energy: -125.085636 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -385.804318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.804318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.804318 (E_RNA) where: Base-Base interactions energy: -258.902 where: short stacking energy: -119.834 Base-Backbone interact. energy: -0.083 local terms energy: -126.819759 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -36.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -384.200767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.200767 (E_RNA) where: Base-Base interactions energy: -263.733 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.195 local terms energy: -120.273484 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -21.317 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -359.024563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.024563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.024563 (E_RNA) where: Base-Base interactions energy: -244.743 where: short stacking energy: -96.200 Base-Backbone interact. energy: -0.651 local terms energy: -113.630578 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -19.433 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -31.362 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: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -318.338118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.338118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.338118 (E_RNA) where: Base-Base interactions energy: -206.378 where: short stacking energy: -98.532 Base-Backbone interact. energy: -0.172 local terms energy: -111.788775 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -22.343 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -303.909996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.909996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.909996 (E_RNA) where: Base-Base interactions energy: -213.639 where: short stacking energy: -79.875 Base-Backbone interact. energy: -0.103 local terms energy: -90.168685 where: bonds (distance) C4'-P energy: -17.327 bonds (distance) P-C4' energy: -18.073 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -9.536 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -208.745687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.745687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.745687 (E_RNA) where: Base-Base interactions energy: -115.119 where: short stacking energy: -65.503 Base-Backbone interact. energy: -0.187 local terms energy: -93.439709 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -14.304 flat angles C4'-P-C4' energy: -22.535 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -17.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -185.651128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.651128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.651128 (E_RNA) where: Base-Base interactions energy: -101.489 where: short stacking energy: -54.305 Base-Backbone interact. energy: -1.242 local terms energy: -82.920038 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -21.952 flat angles P-C4'-P energy: -5.836 tors. eta vs tors. theta energy: -7.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -114.068896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.068896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.068896 (E_RNA) where: Base-Base interactions energy: -40.572 where: short stacking energy: -29.004 Base-Backbone interact. energy: -0.103 local terms energy: -73.394883 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -7.475 tors. eta vs tors. theta energy: -5.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -114.958121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.958121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.958121 (E_RNA) where: Base-Base interactions energy: -49.608 where: short stacking energy: -25.694 Base-Backbone interact. energy: -0.387 local terms energy: -64.962535 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -11.602 tors. eta vs tors. theta energy: 5.358 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: 2 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -390.668528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.668528 (E_RNA) where: Base-Base interactions energy: -271.902 where: short stacking energy: -121.983 Base-Backbone interact. energy: 0.317 local terms energy: -119.083500 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -32.800 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: 77 Temperature: 0.950000 Total energy: -385.427380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.427380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.427380 (E_RNA) where: Base-Base interactions energy: -265.164 where: short stacking energy: -120.379 Base-Backbone interact. energy: -0.113 local terms energy: -120.150629 where: bonds (distance) C4'-P energy: -16.346 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.736 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: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -379.022343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.022343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.022343 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -120.178 Base-Backbone interact. energy: -2.180 local terms energy: -117.550784 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -20.098 flat angles C4'-P-C4' energy: -23.426 flat angles P-C4'-P energy: -13.768 tors. eta vs tors. theta energy: -39.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -335.397748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.397748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.397748 (E_RNA) where: Base-Base interactions energy: -234.839 where: short stacking energy: -96.673 Base-Backbone interact. energy: -0.087 local terms energy: -100.471709 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -24.067 flat angles C4'-P-C4' energy: -18.820 flat angles P-C4'-P energy: -15.321 tors. eta vs tors. theta energy: -27.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -333.716456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.716456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.716456 (E_RNA) where: Base-Base interactions energy: -229.282 where: short stacking energy: -91.497 Base-Backbone interact. energy: -0.045 local terms energy: -104.389279 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -25.576 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: 4 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -322.449295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.449295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.449295 (E_RNA) where: Base-Base interactions energy: -214.306 where: short stacking energy: -103.207 Base-Backbone interact. energy: -0.500 local terms energy: -107.643563 where: bonds (distance) C4'-P energy: -18.784 bonds (distance) P-C4' energy: -28.479 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -10.035 tors. eta vs tors. theta energy: -25.595 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: 8 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -186.446527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.446527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.446527 (E_RNA) where: Base-Base interactions energy: -108.886 where: short stacking energy: -61.318 Base-Backbone interact. energy: -0.578 local terms energy: -76.982327 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -16.531 flat angles P-C4'-P energy: -7.184 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: 8, replica: 1 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -212.578245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.578245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.578245 (E_RNA) where: Base-Base interactions energy: -123.241 where: short stacking energy: -71.339 Base-Backbone interact. energy: 3.578 local terms energy: -92.915119 where: bonds (distance) C4'-P energy: -22.812 bonds (distance) P-C4' energy: -12.868 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -132.442167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.442167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.442167 (E_RNA) where: Base-Base interactions energy: -56.320 where: short stacking energy: -46.873 Base-Backbone interact. energy: 0.278 local terms energy: -76.400958 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -20.549 flat angles C4'-P-C4' energy: -16.390 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -1.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -109.401289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.401289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.401289 (E_RNA) where: Base-Base interactions energy: -41.432 where: short stacking energy: -26.805 Base-Backbone interact. energy: -0.531 local terms energy: -67.438485 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -20.385 flat angles C4'-P-C4' energy: -16.647 flat angles P-C4'-P energy: -15.780 tors. eta vs tors. theta energy: 2.914 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: 7 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -392.145688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.145688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.145688 (E_RNA) where: Base-Base interactions energy: -271.691 where: short stacking energy: -120.363 Base-Backbone interact. energy: -0.629 local terms energy: -119.826214 where: bonds (distance) C4'-P energy: -22.888 bonds (distance) P-C4' energy: -16.203 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -35.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -390.442676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.442676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.442676 (E_RNA) where: Base-Base interactions energy: -270.896 where: short stacking energy: -122.545 Base-Backbone interact. energy: 0.091 local terms energy: -119.637385 where: bonds (distance) C4'-P energy: -20.280 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -14.014 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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -382.197923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.197923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.197923 (E_RNA) where: Base-Base interactions energy: -258.722 where: short stacking energy: -112.856 Base-Backbone interact. energy: -1.087 local terms energy: -122.389089 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -16.892 tors. eta vs tors. theta energy: -35.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -323.731595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.731595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.731595 (E_RNA) where: Base-Base interactions energy: -211.473 where: short stacking energy: -88.138 Base-Backbone interact. energy: -0.441 local terms energy: -111.817232 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -25.529 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: 78 Temperature: 1.100000 Total energy: -334.947183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.947183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.947183 (E_RNA) where: Base-Base interactions energy: -230.416 where: short stacking energy: -96.317 Base-Backbone interact. energy: 0.217 local terms energy: -104.748581 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.072 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -27.280 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: 4 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -316.045183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.045183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.045183 (E_RNA) where: Base-Base interactions energy: -210.476 where: short stacking energy: -89.510 Base-Backbone interact. energy: -0.053 local terms energy: -105.516391 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -18.623 flat angles P-C4'-P energy: -13.865 tors. eta vs tors. theta energy: -25.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -205.879843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.879843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.879843 (E_RNA) where: Base-Base interactions energy: -109.688 where: short stacking energy: -56.212 Base-Backbone interact. energy: 0.036 local terms energy: -96.228207 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -22.473 flat angles P-C4'-P energy: -14.047 tors. eta vs tors. theta energy: -21.104 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: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -128.879679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.879679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.879679 (E_RNA) where: Base-Base interactions energy: -44.530 where: short stacking energy: -42.086 Base-Backbone interact. energy: 0.443 local terms energy: -84.792835 where: bonds (distance) C4'-P energy: -21.169 bonds (distance) P-C4' energy: -19.855 flat angles C4'-P-C4' energy: -18.276 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -12.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -111.622349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.622349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.622349 (E_RNA) where: Base-Base interactions energy: -34.985 where: short stacking energy: -33.444 Base-Backbone interact. energy: -0.335 local terms energy: -76.302399 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -18.199 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: 0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -105.296401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.296401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.296401 (E_RNA) where: Base-Base interactions energy: -37.738 where: short stacking energy: -30.075 Base-Backbone interact. energy: -0.428 local terms energy: -67.129709 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -17.990 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: 1.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -412.231027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.231027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.231027 (E_RNA) where: Base-Base interactions energy: -276.383 where: short stacking energy: -123.654 Base-Backbone interact. energy: -0.416 local terms energy: -135.431859 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.662 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -385.782792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.782792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.782792 (E_RNA) where: Base-Base interactions energy: -268.162 where: short stacking energy: -122.674 Base-Backbone interact. energy: -0.604 local terms energy: -117.016752 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -18.988 flat angles C4'-P-C4' energy: -21.330 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -37.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -373.604481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.604481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.604481 (E_RNA) where: Base-Base interactions energy: -271.732 where: short stacking energy: -118.652 Base-Backbone interact. energy: -0.015 local terms energy: -101.857041 where: bonds (distance) C4'-P energy: -14.778 bonds (distance) P-C4' energy: -17.650 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -12.627 tors. eta vs tors. theta energy: -35.339 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: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -340.963518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.963518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.963518 (E_RNA) where: Base-Base interactions energy: -225.955 where: short stacking energy: -100.652 Base-Backbone interact. energy: -0.028 local terms energy: -114.980342 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -317.808898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.808898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.808898 (E_RNA) where: Base-Base interactions energy: -206.313 where: short stacking energy: -90.122 Base-Backbone interact. energy: -0.081 local terms energy: -111.414856 where: bonds (distance) C4'-P energy: -19.027 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -21.628 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -310.187542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.187542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.187542 (E_RNA) where: Base-Base interactions energy: -199.515 where: short stacking energy: -79.086 Base-Backbone interact. energy: 0.525 local terms energy: -111.197777 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -16.221 flat angles P-C4'-P energy: -22.014 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: 7, replica: 1 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -178.416095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.416095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.416095 (E_RNA) where: Base-Base interactions energy: -87.877 where: short stacking energy: -54.103 Base-Backbone interact. energy: -1.029 local terms energy: -89.509809 where: bonds (distance) C4'-P energy: -16.725 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -10.960 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -120.072635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.072635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.072635 (E_RNA) where: Base-Base interactions energy: -44.847 where: short stacking energy: -34.861 Base-Backbone interact. energy: -0.310 local terms energy: -74.916254 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -18.432 flat angles P-C4'-P energy: -15.505 tors. eta vs tors. theta energy: 2.891 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: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -121.626493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.626493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.626493 (E_RNA) where: Base-Base interactions energy: -43.902 where: short stacking energy: -28.227 Base-Backbone interact. energy: 0.496 local terms energy: -78.220759 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -24.189 flat angles C4'-P-C4' energy: -23.099 flat angles P-C4'-P energy: -10.720 tors. eta vs tors. theta energy: -0.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -116.305366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.305366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.305366 (E_RNA) where: Base-Base interactions energy: -44.490 where: short stacking energy: -33.140 Base-Backbone interact. energy: -1.465 local terms energy: -70.349666 where: bonds (distance) C4'-P energy: -19.486 bonds (distance) P-C4' energy: -16.440 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -11.081 tors. eta vs tors. theta energy: -3.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -387.298922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.298922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.298922 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -116.848 Base-Backbone interact. energy: -0.358 local terms energy: -122.189988 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -37.062 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -381.972436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.972436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.972436 (E_RNA) where: Base-Base interactions energy: -264.940 where: short stacking energy: -115.366 Base-Backbone interact. energy: 0.264 local terms energy: -117.295999 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -22.041 flat angles P-C4'-P energy: -15.620 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: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -379.034681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.034681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.034681 (E_RNA) where: Base-Base interactions energy: -254.945 where: short stacking energy: -106.385 Base-Backbone interact. energy: -0.697 local terms energy: -123.392896 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -16.958 tors. eta vs tors. theta energy: -34.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -337.787970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.787970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.787970 (E_RNA) where: Base-Base interactions energy: -230.582 where: short stacking energy: -89.068 Base-Backbone interact. energy: -0.059 local terms energy: -107.147495 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -18.906 flat angles C4'-P-C4' energy: -24.397 flat angles P-C4'-P energy: -14.922 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: 5, replica: 3 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -312.076399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.076399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.076399 (E_RNA) where: Base-Base interactions energy: -216.645 where: short stacking energy: -96.569 Base-Backbone interact. energy: -0.208 local terms energy: -95.223596 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -25.862 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -10.252 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: 6, replica: 4 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -324.779878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.779878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.779878 (E_RNA) where: Base-Base interactions energy: -221.181 where: short stacking energy: -92.871 Base-Backbone interact. energy: -0.006 local terms energy: -103.593310 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.814 flat angles P-C4'-P energy: -12.364 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -177.153682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.153682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.153682 (E_RNA) where: Base-Base interactions energy: -89.156 where: short stacking energy: -57.113 Base-Backbone interact. energy: 0.729 local terms energy: -88.727224 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -20.198 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -13.108 tors. eta vs tors. theta energy: -11.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -125.800773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.800773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.800773 (E_RNA) where: Base-Base interactions energy: -52.689 where: short stacking energy: -51.081 Base-Backbone interact. energy: -0.356 local terms energy: -72.755959 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -16.991 flat angles C4'-P-C4' energy: -21.360 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: -6.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -125.078799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.078799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.078799 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -47.409 Base-Backbone interact. energy: -0.027 local terms energy: -71.773510 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -21.975 flat angles P-C4'-P energy: -7.540 tors. eta vs tors. theta energy: -4.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -109.181767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.181767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.181767 (E_RNA) where: Base-Base interactions energy: -32.396 where: short stacking energy: -29.556 Base-Backbone interact. energy: -0.261 local terms energy: -76.524342 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -12.390 tors. eta vs tors. theta energy: 0.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -387.412999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.412999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.412999 (E_RNA) where: Base-Base interactions energy: -255.796 where: short stacking energy: -116.494 Base-Backbone interact. energy: -0.497 local terms energy: -131.119636 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -16.982 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: 10 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -385.504020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.504020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.504020 (E_RNA) where: Base-Base interactions energy: -261.487 where: short stacking energy: -119.216 Base-Backbone interact. energy: -0.549 local terms energy: -123.468223 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -20.947 flat angles C4'-P-C4' energy: -22.812 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -36.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -382.328250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.328250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.328250 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -107.182 Base-Backbone interact. energy: -0.212 local terms energy: -127.420881 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -372.233218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.233218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.233218 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -115.599 Base-Backbone interact. energy: 0.612 local terms energy: -117.804292 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -18.151 flat angles C4'-P-C4' energy: -24.511 flat angles P-C4'-P energy: -14.884 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: 5, replica: 5 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -338.304019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.304019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.304019 (E_RNA) where: Base-Base interactions energy: -221.250 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.047 local terms energy: -117.007673 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -25.240 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -32.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -312.256387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.256387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.256387 (E_RNA) where: Base-Base interactions energy: -211.637 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.026 local terms energy: -100.592862 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -20.817 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -24.076 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: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -134.230491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.230491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.230491 (E_RNA) where: Base-Base interactions energy: -51.883 where: short stacking energy: -50.067 Base-Backbone interact. energy: -0.431 local terms energy: -81.916042 where: bonds (distance) C4'-P energy: -20.741 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -10.758 tors. eta vs tors. theta energy: -9.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -128.046460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.046460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.046460 (E_RNA) where: Base-Base interactions energy: -48.122 where: short stacking energy: -43.232 Base-Backbone interact. energy: -0.304 local terms energy: -79.620774 where: bonds (distance) C4'-P energy: -15.942 bonds (distance) P-C4' energy: -22.668 flat angles C4'-P-C4' energy: -22.023 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -108.293205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.293205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.293205 (E_RNA) where: Base-Base interactions energy: -44.292 where: short stacking energy: -30.454 Base-Backbone interact. energy: -0.389 local terms energy: -63.612217 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -6.502 tors. eta vs tors. theta energy: 1.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -106.356268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.356268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.356268 (E_RNA) where: Base-Base interactions energy: -30.724 where: short stacking energy: -30.385 Base-Backbone interact. energy: -0.169 local terms energy: -75.463621 where: bonds (distance) C4'-P energy: -19.899 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -16.349 flat angles P-C4'-P energy: -8.113 tors. eta vs tors. theta energy: -8.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -388.158004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.158004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.158004 (E_RNA) where: Base-Base interactions energy: -264.817 where: short stacking energy: -119.864 Base-Backbone interact. energy: -0.082 local terms energy: -123.258754 where: bonds (distance) C4'-P energy: -21.372 bonds (distance) P-C4' energy: -17.642 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -20.616 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: 2, replica: 2 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -388.348464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.348464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.348464 (E_RNA) where: Base-Base interactions energy: -263.329 where: short stacking energy: -118.154 Base-Backbone interact. energy: 0.193 local terms energy: -125.211714 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -36.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -379.948982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.948982 (E_RNA) where: Base-Base interactions energy: -252.020 where: short stacking energy: -108.546 Base-Backbone interact. energy: -0.165 local terms energy: -127.763533 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -27.149 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -37.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -365.491891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.491891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491891 (E_RNA) where: Base-Base interactions energy: -254.906 where: short stacking energy: -117.232 Base-Backbone interact. energy: 0.203 local terms energy: -110.788865 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -17.294 flat angles P-C4'-P energy: -14.470 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: 5 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -333.815807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.815807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.815807 (E_RNA) where: Base-Base interactions energy: -215.262 where: short stacking energy: -88.480 Base-Backbone interact. energy: -0.398 local terms energy: -118.155741 where: bonds (distance) C4'-P energy: -23.378 bonds (distance) P-C4' energy: -21.274 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -25.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -309.671236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.671236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.671236 (E_RNA) where: Base-Base interactions energy: -210.191 where: short stacking energy: -89.550 Base-Backbone interact. energy: -0.269 local terms energy: -99.211392 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -11.789 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -130.883806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.883806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.883806 (E_RNA) where: Base-Base interactions energy: -69.715 where: short stacking energy: -45.228 Base-Backbone interact. energy: -0.825 local terms energy: -60.344084 where: bonds (distance) C4'-P energy: -11.394 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -16.790 flat angles P-C4'-P energy: -13.724 tors. eta vs tors. theta energy: 1.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -130.116150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.116150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.116150 (E_RNA) where: Base-Base interactions energy: -46.933 where: short stacking energy: -40.845 Base-Backbone interact. energy: 3.864 local terms energy: -87.047401 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -18.727 flat angles P-C4'-P energy: -16.545 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: 9, replica: 8 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -113.179406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.179406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.179406 (E_RNA) where: Base-Base interactions energy: -41.119 where: short stacking energy: -38.738 Base-Backbone interact. energy: -0.052 local terms energy: -72.008581 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -8.238 tors. eta vs tors. theta energy: -7.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -107.034866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.034866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.034866 (E_RNA) where: Base-Base interactions energy: -41.790 where: short stacking energy: -32.618 Base-Backbone interact. energy: -0.135 local terms energy: -65.110305 where: bonds (distance) C4'-P energy: -15.314 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -18.937 flat angles P-C4'-P energy: -5.260 tors. eta vs tors. theta energy: -5.172 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: 1, replica: 10 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -393.361898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.361898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.361898 (E_RNA) where: Base-Base interactions energy: -261.861 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.003 local terms energy: -131.498544 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -383.949965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.949965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.949965 (E_RNA) where: Base-Base interactions energy: -260.878 where: short stacking energy: -116.524 Base-Backbone interact. energy: -0.351 local terms energy: -122.721150 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -378.806757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.806757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.806757 (E_RNA) where: Base-Base interactions energy: -257.412 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.045 local terms energy: -121.349195 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -14.693 tors. eta vs tors. theta energy: -36.612 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: 4, replica: 7 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -368.689550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.689550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.689550 (E_RNA) where: Base-Base interactions energy: -251.897 where: short stacking energy: -114.820 Base-Backbone interact. energy: -0.070 local terms energy: -116.723077 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -35.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -326.372320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.372320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.372320 (E_RNA) where: Base-Base interactions energy: -213.037 where: short stacking energy: -92.274 Base-Backbone interact. energy: -0.095 local terms energy: -113.239822 where: bonds (distance) C4'-P energy: -22.012 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -26.024 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: 4 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -313.557032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.557032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.557032 (E_RNA) where: Base-Base interactions energy: -208.667 where: short stacking energy: -88.464 Base-Backbone interact. energy: -0.148 local terms energy: -104.742114 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -22.507 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: -23.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -164.759167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.759167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.759167 (E_RNA) where: Base-Base interactions energy: -85.442 where: short stacking energy: -35.310 Base-Backbone interact. energy: -2.024 local terms energy: -77.292469 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -21.592 flat angles C4'-P-C4' energy: -18.355 flat angles P-C4'-P energy: -14.159 tors. eta vs tors. theta energy: 2.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -119.854612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.854612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.854612 (E_RNA) where: Base-Base interactions energy: -45.900 where: short stacking energy: -40.621 Base-Backbone interact. energy: -1.264 local terms energy: -72.690213 where: bonds (distance) C4'-P energy: -16.114 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -22.014 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -4.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -112.785369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.785369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.785369 (E_RNA) where: Base-Base interactions energy: -37.700 where: short stacking energy: -32.444 Base-Backbone interact. energy: -0.468 local terms energy: -74.617901 where: bonds (distance) C4'-P energy: -19.030 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.829 tors. eta vs tors. theta energy: 2.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -103.556290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.556290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.556290 (E_RNA) where: Base-Base interactions energy: -41.331 where: short stacking energy: -37.782 Base-Backbone interact. energy: -0.162 local terms energy: -62.063009 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -17.488 flat angles P-C4'-P energy: -4.007 tors. eta vs tors. theta energy: -5.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -395.009235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.009235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.009235 (E_RNA) where: Base-Base interactions energy: -263.083 where: short stacking energy: -117.608 Base-Backbone interact. energy: -0.007 local terms energy: -131.919753 where: bonds (distance) C4'-P energy: -21.629 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -378.520318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.520318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.520318 (E_RNA) where: Base-Base interactions energy: -257.473 where: short stacking energy: -120.760 Base-Backbone interact. energy: -0.300 local terms energy: -120.747299 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -37.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -381.475983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.475983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.475983 (E_RNA) where: Base-Base interactions energy: -254.600 where: short stacking energy: -120.361 Base-Backbone interact. energy: -0.054 local terms energy: -126.822676 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -17.601 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -370.554422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.554422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.554422 (E_RNA) where: Base-Base interactions energy: -253.251 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.001 local terms energy: -117.302560 where: bonds (distance) C4'-P energy: -16.735 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -15.470 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: 5, replica: 5 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -303.853057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.853057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.853057 (E_RNA) where: Base-Base interactions energy: -190.505 where: short stacking energy: -78.361 Base-Backbone interact. energy: -1.242 local terms energy: -112.106401 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -24.985 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -27.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -316.634962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.634962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.634962 (E_RNA) where: Base-Base interactions energy: -218.536 where: short stacking energy: -95.428 Base-Backbone interact. energy: -0.241 local terms energy: -97.858111 where: bonds (distance) C4'-P energy: -18.905 bonds (distance) P-C4' energy: -21.575 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -23.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -131.339388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.339388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.339388 (E_RNA) where: Base-Base interactions energy: -50.221 where: short stacking energy: -40.093 Base-Backbone interact. energy: 1.008 local terms energy: -82.126447 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -22.860 flat angles P-C4'-P energy: -14.221 tors. eta vs tors. theta energy: -2.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -175.383577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.383577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.383577 (E_RNA) where: Base-Base interactions energy: -92.243 where: short stacking energy: -50.951 Base-Backbone interact. energy: -0.144 local terms energy: -82.996322 where: bonds (distance) C4'-P energy: -13.634 bonds (distance) P-C4' energy: -23.099 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -11.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -111.069542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.069542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.069542 (E_RNA) where: Base-Base interactions energy: -39.098 where: short stacking energy: -35.452 Base-Backbone interact. energy: -0.315 local terms energy: -71.655947 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -10.487 tors. eta vs tors. theta energy: 2.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -114.920333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.920333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.920333 (E_RNA) where: Base-Base interactions energy: -36.247 where: short stacking energy: -35.566 Base-Backbone interact. energy: -0.825 local terms energy: -77.848391 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -16.380 flat angles C4'-P-C4' energy: -18.364 flat angles P-C4'-P energy: -15.605 tors. eta vs tors. theta energy: -4.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -394.039615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.039615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.039615 (E_RNA) where: Base-Base interactions energy: -272.136 where: short stacking energy: -119.174 Base-Backbone interact. energy: -0.155 local terms energy: -121.749139 where: bonds (distance) C4'-P energy: -22.997 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -31.304 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: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -373.486629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.486629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.486629 (E_RNA) where: Base-Base interactions energy: -252.727 where: short stacking energy: -107.603 Base-Backbone interact. energy: -1.103 local terms energy: -119.656929 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -24.474 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.671 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -375.667698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.667698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.667698 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -121.047 Base-Backbone interact. energy: 0.448 local terms energy: -122.257562 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -21.473 flat angles C4'-P-C4' energy: -24.761 flat angles P-C4'-P energy: -12.835 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: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -372.622930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.622930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.622930 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -110.138 Base-Backbone interact. energy: -0.319 local terms energy: -119.899596 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -16.620 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: 5, replica: 5 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -306.158774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.158774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.158774 (E_RNA) where: Base-Base interactions energy: -205.011 where: short stacking energy: -83.988 Base-Backbone interact. energy: 0.465 local terms energy: -101.612704 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -6.087 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: 4 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -311.786717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.786717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.786717 (E_RNA) where: Base-Base interactions energy: -198.868 where: short stacking energy: -88.948 Base-Backbone interact. energy: -0.290 local terms energy: -112.628300 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -19.177 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -26.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -161.655785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.655785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.655785 (E_RNA) where: Base-Base interactions energy: -72.942 where: short stacking energy: -40.994 Base-Backbone interact. energy: -0.533 local terms energy: -88.180490 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -4.148 tors. eta vs tors. theta energy: -10.806 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: 1 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -178.221086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.221086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.221086 (E_RNA) where: Base-Base interactions energy: -104.448 where: short stacking energy: -50.048 Base-Backbone interact. energy: -0.869 local terms energy: -72.904157 where: bonds (distance) C4'-P energy: -17.266 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -2.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -111.357310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.357310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.357310 (E_RNA) where: Base-Base interactions energy: -47.913 where: short stacking energy: -41.593 Base-Backbone interact. energy: -0.749 local terms energy: -62.695407 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -5.413 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: 10, replica: 9 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -114.059973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.059973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.059973 (E_RNA) where: Base-Base interactions energy: -45.792 where: short stacking energy: -42.451 Base-Backbone interact. energy: 0.159 local terms energy: -68.427046 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -16.514 flat angles C4'-P-C4' energy: -18.927 flat angles P-C4'-P energy: -2.219 tors. eta vs tors. theta energy: -8.342 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: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -397.553726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.553726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.553726 (E_RNA) where: Base-Base interactions energy: -265.295 where: short stacking energy: -119.920 Base-Backbone interact. energy: -0.310 local terms energy: -131.949606 where: bonds (distance) C4'-P energy: -27.000 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -36.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -391.118225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.118225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.118225 (E_RNA) where: Base-Base interactions energy: -264.679 where: short stacking energy: -119.221 Base-Backbone interact. energy: -0.700 local terms energy: -125.739682 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -21.645 flat angles C4'-P-C4' energy: -25.437 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -382.188250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.188250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.188250 (E_RNA) where: Base-Base interactions energy: -262.875 where: short stacking energy: -119.114 Base-Backbone interact. energy: -0.001 local terms energy: -119.312299 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -16.527 flat angles C4'-P-C4' energy: -24.718 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -367.896949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.896949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.896949 (E_RNA) where: Base-Base interactions energy: -251.892 where: short stacking energy: -105.434 Base-Backbone interact. energy: -0.002 local terms energy: -116.003578 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -20.405 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -319.645027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.645027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.645027 (E_RNA) where: Base-Base interactions energy: -212.080 where: short stacking energy: -92.308 Base-Backbone interact. energy: -0.021 local terms energy: -107.544902 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -19.752 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -17.214 tors. eta vs tors. theta energy: -22.114 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: 4 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -318.815341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.815341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.815341 (E_RNA) where: Base-Base interactions energy: -224.041 where: short stacking energy: -93.727 Base-Backbone interact. energy: -0.094 local terms energy: -94.680210 where: bonds (distance) C4'-P energy: -18.984 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -20.296 flat angles P-C4'-P energy: -15.584 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -127.734214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.734214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.734214 (E_RNA) where: Base-Base interactions energy: -49.064 where: short stacking energy: -42.399 Base-Backbone interact. energy: -0.528 local terms energy: -78.141815 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.093 flat angles P-C4'-P energy: -12.827 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: 8, replica: 6 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -118.497497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.497497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.497497 (E_RNA) where: Base-Base interactions energy: -54.954 where: short stacking energy: -27.222 Base-Backbone interact. energy: -0.079 local terms energy: -63.464533 where: bonds (distance) C4'-P energy: -18.095 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -21.223 flat angles P-C4'-P energy: -5.503 tors. eta vs tors. theta energy: 1.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -119.844744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.844744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.844744 (E_RNA) where: Base-Base interactions energy: -53.161 where: short stacking energy: -42.664 Base-Backbone interact. energy: -0.477 local terms energy: -66.206932 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -14.039 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -5.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -105.604776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.604776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.604776 (E_RNA) where: Base-Base interactions energy: -37.271 where: short stacking energy: -34.676 Base-Backbone interact. energy: 3.053 local terms energy: -71.386080 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -14.787 flat angles P-C4'-P energy: -10.150 tors. eta vs tors. theta energy: -3.376 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: 1, replica: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -393.443953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.443953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.443953 (E_RNA) where: Base-Base interactions energy: -258.743 where: short stacking energy: -120.560 Base-Backbone interact. energy: -0.304 local terms energy: -134.397064 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -374.263334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.263334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.263334 (E_RNA) where: Base-Base interactions energy: -259.396 where: short stacking energy: -113.948 Base-Backbone interact. energy: -0.095 local terms energy: -114.772411 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -24.406 flat angles C4'-P-C4' energy: -21.448 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -29.669 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: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -381.952501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.952501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.952501 (E_RNA) where: Base-Base interactions energy: -260.040 where: short stacking energy: -118.943 Base-Backbone interact. energy: -0.059 local terms energy: -121.853872 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -19.450 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -36.908 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -372.717747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.717747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.717747 (E_RNA) where: Base-Base interactions energy: -253.985 where: short stacking energy: -110.164 Base-Backbone interact. energy: -0.913 local terms energy: -117.820411 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -34.301 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: 5, replica: 5 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -335.565034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.565034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.565034 (E_RNA) where: Base-Base interactions energy: -231.488 where: short stacking energy: -103.259 Base-Backbone interact. energy: -0.335 local terms energy: -103.741543 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -12.952 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -15.129 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: 6, replica: 4 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -320.240016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.240016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.240016 (E_RNA) where: Base-Base interactions energy: -222.716 where: short stacking energy: -87.088 Base-Backbone interact. energy: -0.129 local terms energy: -97.395780 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -15.077 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -12.431 tors. eta vs tors. theta energy: -26.156 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: 1 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -139.441887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.441887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.441887 (E_RNA) where: Base-Base interactions energy: -58.541 where: short stacking energy: -57.352 Base-Backbone interact. energy: -0.219 local terms energy: -80.682281 where: bonds (distance) C4'-P energy: -18.808 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.563 tors. eta vs tors. theta energy: -9.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -119.200216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.200216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.200216 (E_RNA) where: Base-Base interactions energy: -48.298 where: short stacking energy: -40.191 Base-Backbone interact. energy: -0.564 local terms energy: -70.338006 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -20.446 flat angles P-C4'-P energy: -7.674 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -115.790480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.790480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.790480 (E_RNA) where: Base-Base interactions energy: -44.751 where: short stacking energy: -43.362 Base-Backbone interact. energy: -0.474 local terms energy: -70.565085 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -16.442 flat angles P-C4'-P energy: -11.490 tors. eta vs tors. theta energy: -6.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -105.975119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.975119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.975119 (E_RNA) where: Base-Base interactions energy: -39.998 where: short stacking energy: -39.209 Base-Backbone interact. energy: -0.627 local terms energy: -65.350941 where: bonds (distance) C4'-P energy: -16.531 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -12.159 flat angles P-C4'-P energy: -6.156 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -395.481351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.481351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.481351 (E_RNA) where: Base-Base interactions energy: -268.670 where: short stacking energy: -117.730 Base-Backbone interact. energy: -0.001 local terms energy: -126.811156 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -24.593 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -37.018 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: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -385.467500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.467500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.467500 (E_RNA) where: Base-Base interactions energy: -252.437 where: short stacking energy: -111.977 Base-Backbone interact. energy: -2.674 local terms energy: -130.356658 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -381.925812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.925812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.925812 (E_RNA) where: Base-Base interactions energy: -251.530 where: short stacking energy: -114.849 Base-Backbone interact. energy: -0.608 local terms energy: -129.788281 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -369.601542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.601542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.601542 (E_RNA) where: Base-Base interactions energy: -248.268 where: short stacking energy: -99.661 Base-Backbone interact. energy: -0.424 local terms energy: -120.909748 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -20.988 flat angles C4'-P-C4' energy: -26.876 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -31.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -324.214916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.214916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.214916 (E_RNA) where: Base-Base interactions energy: -222.653 where: short stacking energy: -104.558 Base-Backbone interact. energy: -0.004 local terms energy: -101.557363 where: bonds (distance) C4'-P energy: -17.451 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -19.357 flat angles P-C4'-P energy: -17.344 tors. eta vs tors. theta energy: -28.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -316.963239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.963239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.963239 (E_RNA) where: Base-Base interactions energy: -213.242 where: short stacking energy: -79.545 Base-Backbone interact. energy: -0.014 local terms energy: -103.707411 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -17.847 flat angles C4'-P-C4' energy: -21.502 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -27.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -175.111088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.111088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.111088 (E_RNA) where: Base-Base interactions energy: -85.588 where: short stacking energy: -54.311 Base-Backbone interact. energy: -0.211 local terms energy: -89.312846 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.717 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -16.508 tors. eta vs tors. theta energy: -10.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -113.488937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.488937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.488937 (E_RNA) where: Base-Base interactions energy: -36.582 where: short stacking energy: -26.548 Base-Backbone interact. energy: -0.070 local terms energy: -76.836980 where: bonds (distance) C4'-P energy: -20.226 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: 6.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -114.874433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.874433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.874433 (E_RNA) where: Base-Base interactions energy: -46.818 where: short stacking energy: -17.761 Base-Backbone interact. energy: -0.526 local terms energy: -67.529786 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -20.535 flat angles C4'-P-C4' energy: -18.797 flat angles P-C4'-P energy: -8.407 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: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -99.281557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.281557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.281557 (E_RNA) where: Base-Base interactions energy: -46.633 where: short stacking energy: -34.419 Base-Backbone interact. energy: -0.062 local terms energy: -52.586547 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -14.645 flat angles C4'-P-C4' energy: -18.477 flat angles P-C4'-P energy: -7.458 tors. eta vs tors. theta energy: 4.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -388.709232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.709232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.709232 (E_RNA) where: Base-Base interactions energy: -254.837 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.127 local terms energy: -133.745777 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -39.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -382.566914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.566914 (E_RNA) where: Base-Base interactions energy: -263.862 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.955 local terms energy: -117.750723 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -22.596 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -376.209533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.209533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.209533 (E_RNA) where: Base-Base interactions energy: -252.027 where: short stacking energy: -111.350 Base-Backbone interact. energy: -0.062 local terms energy: -124.120913 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -19.192 flat angles C4'-P-C4' energy: -24.694 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -37.962 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: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -370.446512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.446512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.446512 (E_RNA) where: Base-Base interactions energy: -254.800 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.000 local terms energy: -115.646041 where: bonds (distance) C4'-P energy: -19.507 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -26.170 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -286.091782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.091782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.091782 (E_RNA) where: Base-Base interactions energy: -181.173 where: short stacking energy: -84.549 Base-Backbone interact. energy: -0.143 local terms energy: -104.775877 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -23.018 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -25.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -330.118916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.118916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.118916 (E_RNA) where: Base-Base interactions energy: -220.579 where: short stacking energy: -97.779 Base-Backbone interact. energy: -0.346 local terms energy: -109.193638 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -145.683625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.683625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.683625 (E_RNA) where: Base-Base interactions energy: -71.667 where: short stacking energy: -51.271 Base-Backbone interact. energy: -1.257 local terms energy: -72.759030 where: bonds (distance) C4'-P energy: -17.065 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -13.833 flat angles P-C4'-P energy: -13.594 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -124.129650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.129650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.129650 (E_RNA) where: Base-Base interactions energy: -41.391 where: short stacking energy: -39.856 Base-Backbone interact. energy: 0.564 local terms energy: -83.302830 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -16.830 flat angles P-C4'-P energy: -13.281 tors. eta vs tors. theta energy: -7.232 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: 9, replica: 9 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -117.424562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.424562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.424562 (E_RNA) where: Base-Base interactions energy: -46.469 where: short stacking energy: -48.435 Base-Backbone interact. energy: -0.454 local terms energy: -70.501928 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -19.599 flat angles C4'-P-C4' energy: -11.293 flat angles P-C4'-P energy: -12.467 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -116.842189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.842189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.842189 (E_RNA) where: Base-Base interactions energy: -43.667 where: short stacking energy: -42.288 Base-Backbone interact. energy: -0.442 local terms energy: -72.734053 where: bonds (distance) C4'-P energy: -19.059 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -12.538 tors. eta vs tors. theta energy: 0.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -392.229992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.229992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.229992 (E_RNA) where: Base-Base interactions energy: -265.217 where: short stacking energy: -120.350 Base-Backbone interact. energy: -2.830 local terms energy: -124.182767 where: bonds (distance) C4'-P energy: -20.155 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -35.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -380.283000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.283000 (E_RNA) where: Base-Base interactions energy: -253.151 where: short stacking energy: -110.705 Base-Backbone interact. energy: -0.001 local terms energy: -127.131457 where: bonds (distance) C4'-P energy: -23.377 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -15.446 tors. eta vs tors. theta energy: -34.704 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: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -383.480637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.480637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.480637 (E_RNA) where: Base-Base interactions energy: -260.134 where: short stacking energy: -117.155 Base-Backbone interact. energy: 0.014 local terms energy: -123.361114 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -26.085 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -356.711486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.711486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.711486 (E_RNA) where: Base-Base interactions energy: -241.226 where: short stacking energy: -102.518 Base-Backbone interact. energy: -0.152 local terms energy: -115.332641 where: bonds (distance) C4'-P energy: -17.950 bonds (distance) P-C4' energy: -23.139 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -30.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -320.671005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.671005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.671005 (E_RNA) where: Base-Base interactions energy: -214.236 where: short stacking energy: -95.394 Base-Backbone interact. energy: -0.456 local terms energy: -105.979104 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -12.578 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -311.381390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.381390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.381390 (E_RNA) where: Base-Base interactions energy: -211.281 where: short stacking energy: -82.321 Base-Backbone interact. energy: -0.037 local terms energy: -100.063219 where: bonds (distance) C4'-P energy: -18.037 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -16.475 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -24.704 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -144.801344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.801344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.801344 (E_RNA) where: Base-Base interactions energy: -76.811 where: short stacking energy: -36.445 Base-Backbone interact. energy: -1.688 local terms energy: -66.302181 where: bonds (distance) C4'-P energy: -19.514 bonds (distance) P-C4' energy: -20.466 flat angles C4'-P-C4' energy: -20.576 flat angles P-C4'-P energy: -7.472 tors. eta vs tors. theta energy: 1.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -123.954081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.954081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.954081 (E_RNA) where: Base-Base interactions energy: -45.501 where: short stacking energy: -43.816 Base-Backbone interact. energy: -0.343 local terms energy: -78.109697 where: bonds (distance) C4'-P energy: -14.572 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -12.097 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -119.125928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.125928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.125928 (E_RNA) where: Base-Base interactions energy: -50.893 where: short stacking energy: -39.295 Base-Backbone interact. energy: -2.165 local terms energy: -66.067751 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -1.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -96.835036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.835036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.835036 (E_RNA) where: Base-Base interactions energy: -28.597 where: short stacking energy: -27.771 Base-Backbone interact. energy: -0.489 local terms energy: -67.748771 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -19.289 flat angles P-C4'-P energy: -13.136 tors. eta vs tors. theta energy: 4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -390.688876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.688876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.688876 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -121.720 Base-Backbone interact. energy: -0.605 local terms energy: -129.445816 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -19.832 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -391.754601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.754601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.754601 (E_RNA) where: Base-Base interactions energy: -258.553 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.000 local terms energy: -133.201210 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -37.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -370.367476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.367476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.367476 (E_RNA) where: Base-Base interactions energy: -252.984 where: short stacking energy: -111.357 Base-Backbone interact. energy: -0.859 local terms energy: -116.524156 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -20.746 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -35.518 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: 3 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -379.304594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.304594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.304594 (E_RNA) where: Base-Base interactions energy: -256.217 where: short stacking energy: -118.083 Base-Backbone interact. energy: -0.015 local terms energy: -123.072793 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.615 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -18.884 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: 5, replica: 5 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -333.503289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.503289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.503289 (E_RNA) where: Base-Base interactions energy: -235.575 where: short stacking energy: -97.892 Base-Backbone interact. energy: -0.775 local terms energy: -97.153082 where: bonds (distance) C4'-P energy: -15.793 bonds (distance) P-C4' energy: -20.757 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -12.206 tors. eta vs tors. theta energy: -23.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -317.353716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.353716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.353716 (E_RNA) where: Base-Base interactions energy: -214.017 where: short stacking energy: -89.411 Base-Backbone interact. energy: -0.196 local terms energy: -103.140606 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -20.113 flat angles C4'-P-C4' energy: -24.799 flat angles P-C4'-P energy: -13.323 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -141.834705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.834705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.834705 (E_RNA) where: Base-Base interactions energy: -58.548 where: short stacking energy: -43.792 Base-Backbone interact. energy: 0.763 local terms energy: -84.050273 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -16.770 flat angles C4'-P-C4' energy: -21.409 flat angles P-C4'-P energy: -10.159 tors. eta vs tors. theta energy: -11.101 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: 6 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -144.897781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.897781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.897781 (E_RNA) where: Base-Base interactions energy: -78.934 where: short stacking energy: -44.100 Base-Backbone interact. energy: -0.128 local terms energy: -65.835996 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -13.650 flat angles P-C4'-P energy: -5.132 tors. eta vs tors. theta energy: -3.845 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: 9, replica: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -134.882379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.882379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.882379 (E_RNA) where: Base-Base interactions energy: -50.928 where: short stacking energy: -48.993 Base-Backbone interact. energy: -0.027 local terms energy: -83.927835 where: bonds (distance) C4'-P energy: -12.671 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -24.116 flat angles P-C4'-P energy: -10.646 tors. eta vs tors. theta energy: -16.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -103.196310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.196310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.196310 (E_RNA) where: Base-Base interactions energy: -33.895 where: short stacking energy: -26.180 Base-Backbone interact. energy: -0.190 local terms energy: -69.112099 where: bonds (distance) C4'-P energy: -18.464 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -10.555 tors. eta vs tors. theta energy: 0.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -401.921320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.921320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.921320 (E_RNA) where: Base-Base interactions energy: -268.614 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.002 local terms energy: -133.305232 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -36.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -382.827146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.827146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.827146 (E_RNA) where: Base-Base interactions energy: -259.915 where: short stacking energy: -118.200 Base-Backbone interact. energy: -0.002 local terms energy: -122.910223 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.824 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -17.202 tors. eta vs tors. theta energy: -32.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -384.857423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.857423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.857423 (E_RNA) where: Base-Base interactions energy: -258.918 where: short stacking energy: -112.190 Base-Backbone interact. energy: -0.003 local terms energy: -125.936630 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -36.883 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: 4, replica: 7 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -369.976215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.976215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.976215 (E_RNA) where: Base-Base interactions energy: -250.873 where: short stacking energy: -118.738 Base-Backbone interact. energy: -0.462 local terms energy: -118.641244 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -15.798 tors. eta vs tors. theta energy: -36.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -340.388286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.388286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.388286 (E_RNA) where: Base-Base interactions energy: -232.459 where: short stacking energy: -99.957 Base-Backbone interact. energy: -0.126 local terms energy: -107.802984 where: bonds (distance) C4'-P energy: -23.111 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -12.588 tors. eta vs tors. theta energy: -27.543 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: 4 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -325.399116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.399116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.399116 (E_RNA) where: Base-Base interactions energy: -224.644 where: short stacking energy: -87.344 Base-Backbone interact. energy: 0.107 local terms energy: -100.862219 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -14.939 tors. eta vs tors. theta energy: -29.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -132.182037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.182037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.182037 (E_RNA) where: Base-Base interactions energy: -69.582 where: short stacking energy: -43.704 Base-Backbone interact. energy: -0.247 local terms energy: -62.352837 where: bonds (distance) C4'-P energy: -16.979 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -19.757 flat angles P-C4'-P energy: -5.627 tors. eta vs tors. theta energy: 1.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -129.515975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.515975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.515975 (E_RNA) where: Base-Base interactions energy: -54.750 where: short stacking energy: -45.513 Base-Backbone interact. energy: -0.102 local terms energy: -74.664674 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -10.420 tors. eta vs tors. theta energy: -2.525 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: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -117.318372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.318372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.318372 (E_RNA) where: Base-Base interactions energy: -44.140 where: short stacking energy: -41.414 Base-Backbone interact. energy: 0.535 local terms energy: -73.714035 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -16.465 flat angles C4'-P-C4' energy: -17.968 flat angles P-C4'-P energy: -15.904 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: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -110.916789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.916789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.916789 (E_RNA) where: Base-Base interactions energy: -37.762 where: short stacking energy: -37.762 Base-Backbone interact. energy: 0.187 local terms energy: -73.341496 where: bonds (distance) C4'-P energy: -16.283 bonds (distance) P-C4' energy: -19.959 flat angles C4'-P-C4' energy: -17.059 flat angles P-C4'-P energy: -14.308 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: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -395.024262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.024262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.024262 (E_RNA) where: Base-Base interactions energy: -267.076 where: short stacking energy: -120.765 Base-Backbone interact. energy: -1.412 local terms energy: -126.535645 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -36.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -383.365784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.365784 (E_RNA) where: Base-Base interactions energy: -256.551 where: short stacking energy: -115.352 Base-Backbone interact. energy: -0.015 local terms energy: -126.799302 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -25.377 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -370.321792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.321792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.321792 (E_RNA) where: Base-Base interactions energy: -250.275 where: short stacking energy: -114.948 Base-Backbone interact. energy: -0.723 local terms energy: -119.324210 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -32.982 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: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -346.779508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.779508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.779508 (E_RNA) where: Base-Base interactions energy: -228.122 where: short stacking energy: -102.314 Base-Backbone interact. energy: -0.127 local terms energy: -118.531361 where: bonds (distance) C4'-P energy: -19.158 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -30.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -366.694701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.694701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.694701 (E_RNA) where: Base-Base interactions energy: -242.909 where: short stacking energy: -109.870 Base-Backbone interact. energy: -1.281 local terms energy: -122.504825 where: bonds (distance) C4'-P energy: -23.348 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -25.620 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -32.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -310.329025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.329025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.329025 (E_RNA) where: Base-Base interactions energy: -209.643 where: short stacking energy: -89.677 Base-Backbone interact. energy: -0.694 local terms energy: -99.992134 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -13.654 tors. eta vs tors. theta energy: -21.225 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: 6 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -135.085350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.085350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.085350 (E_RNA) where: Base-Base interactions energy: -48.937 where: short stacking energy: -40.121 Base-Backbone interact. energy: -0.172 local terms energy: -85.976694 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -19.213 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -7.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -134.243495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.243495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.243495 (E_RNA) where: Base-Base interactions energy: -52.911 where: short stacking energy: -49.565 Base-Backbone interact. energy: -0.942 local terms energy: -80.390627 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -103.600537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.600537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.600537 (E_RNA) where: Base-Base interactions energy: -44.039 where: short stacking energy: -32.582 Base-Backbone interact. energy: 1.483 local terms energy: -61.044472 where: bonds (distance) C4'-P energy: -18.965 bonds (distance) P-C4' energy: -20.559 flat angles C4'-P-C4' energy: -13.321 flat angles P-C4'-P energy: -9.900 tors. eta vs tors. theta energy: 1.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -107.885364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.885364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.885364 (E_RNA) where: Base-Base interactions energy: -49.186 where: short stacking energy: -30.736 Base-Backbone interact. energy: -0.607 local terms energy: -58.092023 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -18.608 flat angles C4'-P-C4' energy: -15.790 flat angles P-C4'-P energy: -9.670 tors. eta vs tors. theta energy: 0.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -392.925622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.925622 (E_RNA) where: Base-Base interactions energy: -268.465 where: short stacking energy: -122.910 Base-Backbone interact. energy: 0.700 local terms energy: -125.161170 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -24.197 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -382.981521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.981521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.981521 (E_RNA) where: Base-Base interactions energy: -268.414 where: short stacking energy: -127.522 Base-Backbone interact. energy: -0.096 local terms energy: -114.471309 where: bonds (distance) C4'-P energy: -20.492 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -13.102 tors. eta vs tors. theta energy: -34.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -376.295583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.295583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.295583 (E_RNA) where: Base-Base interactions energy: -266.356 where: short stacking energy: -118.691 Base-Backbone interact. energy: 0.578 local terms energy: -110.517675 where: bonds (distance) C4'-P energy: -19.502 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -34.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -354.088961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.088961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.088961 (E_RNA) where: Base-Base interactions energy: -240.676 where: short stacking energy: -104.113 Base-Backbone interact. energy: -0.082 local terms energy: -113.330921 where: bonds (distance) C4'-P energy: -23.374 bonds (distance) P-C4' energy: -19.975 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -18.817 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: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -351.695716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.695716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.695716 (E_RNA) where: Base-Base interactions energy: -238.808 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.012 local terms energy: -112.875875 where: bonds (distance) C4'-P energy: -23.199 bonds (distance) P-C4' energy: -22.331 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -15.591 tors. eta vs tors. theta energy: -29.541 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: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -318.547429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.547429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.547429 (E_RNA) where: Base-Base interactions energy: -228.184 where: short stacking energy: -95.681 Base-Backbone interact. energy: 0.989 local terms energy: -91.352049 where: bonds (distance) C4'-P energy: -9.735 bonds (distance) P-C4' energy: -10.484 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -25.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -135.913401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.913401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.913401 (E_RNA) where: Base-Base interactions energy: -62.454 where: short stacking energy: -49.659 Base-Backbone interact. energy: 3.024 local terms energy: -76.483635 where: bonds (distance) C4'-P energy: -23.166 bonds (distance) P-C4' energy: -19.345 flat angles C4'-P-C4' energy: -14.228 flat angles P-C4'-P energy: -15.385 tors. eta vs tors. theta energy: -4.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -121.316485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.316485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.316485 (E_RNA) where: Base-Base interactions energy: -43.175 where: short stacking energy: -41.008 Base-Backbone interact. energy: -0.300 local terms energy: -77.841579 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -22.516 flat angles C4'-P-C4' energy: -19.581 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -1.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -129.548529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.548529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.548529 (E_RNA) where: Base-Base interactions energy: -62.651 where: short stacking energy: -33.127 Base-Backbone interact. energy: 2.859 local terms energy: -69.756666 where: bonds (distance) C4'-P energy: -22.848 bonds (distance) P-C4' energy: -13.533 flat angles C4'-P-C4' energy: -18.695 flat angles P-C4'-P energy: -12.089 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: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -103.891193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.891193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.891193 (E_RNA) where: Base-Base interactions energy: -34.230 where: short stacking energy: -29.418 Base-Backbone interact. energy: 0.028 local terms energy: -69.688809 where: bonds (distance) C4'-P energy: -15.135 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -18.057 flat angles P-C4'-P energy: -10.025 tors. eta vs tors. theta energy: -4.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -386.900484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.900484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.900484 (E_RNA) where: Base-Base interactions energy: -257.441 where: short stacking energy: -116.347 Base-Backbone interact. energy: -0.292 local terms energy: -129.166719 where: bonds (distance) C4'-P energy: -22.449 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -27.554 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -33.556 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: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -366.257181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.257181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.257181 (E_RNA) where: Base-Base interactions energy: -255.378 where: short stacking energy: -97.955 Base-Backbone interact. energy: -0.318 local terms energy: -110.561081 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -26.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -366.670821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.670821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.670821 (E_RNA) where: Base-Base interactions energy: -252.139 where: short stacking energy: -119.362 Base-Backbone interact. energy: -0.366 local terms energy: -114.165474 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -23.259 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -31.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -358.993661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.993661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.993661 (E_RNA) where: Base-Base interactions energy: -247.572 where: short stacking energy: -105.426 Base-Backbone interact. energy: -1.584 local terms energy: -109.837579 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -16.960 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -17.964 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: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -344.502622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.502622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.502622 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -99.448 Base-Backbone interact. energy: 0.099 local terms energy: -122.539498 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -26.580 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -30.684 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: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -323.074820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.074820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.074820 (E_RNA) where: Base-Base interactions energy: -239.695 where: short stacking energy: -88.561 Base-Backbone interact. energy: -1.074 local terms energy: -82.305635 where: bonds (distance) C4'-P energy: -15.706 bonds (distance) P-C4' energy: -16.341 flat angles C4'-P-C4' energy: -14.448 flat angles P-C4'-P energy: -12.746 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: 7, replica: 1 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -125.225578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.225578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.225578 (E_RNA) where: Base-Base interactions energy: -58.810 where: short stacking energy: -44.215 Base-Backbone interact. energy: 1.085 local terms energy: -67.500422 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -13.792 flat angles P-C4'-P energy: -7.270 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: 8, replica: 8 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -140.478080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.478080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.478080 (E_RNA) where: Base-Base interactions energy: -67.473 where: short stacking energy: -39.640 Base-Backbone interact. energy: 0.428 local terms energy: -73.432112 where: bonds (distance) C4'-P energy: -15.818 bonds (distance) P-C4' energy: -19.156 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -12.513 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -114.825230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.825230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.825230 (E_RNA) where: Base-Base interactions energy: -35.855 where: short stacking energy: -31.693 Base-Backbone interact. energy: -0.085 local terms energy: -78.884720 where: bonds (distance) C4'-P energy: -22.582 bonds (distance) P-C4' energy: -20.191 flat angles C4'-P-C4' energy: -17.962 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -5.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -107.150229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.150229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.150229 (E_RNA) where: Base-Base interactions energy: -33.597 where: short stacking energy: -33.509 Base-Backbone interact. energy: 0.586 local terms energy: -74.139253 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -24.417 flat angles C4'-P-C4' energy: -10.932 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: 0.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -372.274554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.274554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.274554 (E_RNA) where: Base-Base interactions energy: -244.695 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.035 local terms energy: -127.543881 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -36.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -385.678456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.678456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.678456 (E_RNA) where: Base-Base interactions energy: -259.725 where: short stacking energy: -116.188 Base-Backbone interact. energy: -0.019 local terms energy: -125.933958 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -22.000 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -375.214615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.214615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.214615 (E_RNA) where: Base-Base interactions energy: -255.147 where: short stacking energy: -112.796 Base-Backbone interact. energy: -0.046 local terms energy: -120.021810 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -35.477 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: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -348.793724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.793724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.793724 (E_RNA) where: Base-Base interactions energy: -229.845 where: short stacking energy: -101.634 Base-Backbone interact. energy: -0.157 local terms energy: -118.792497 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -22.721 flat angles C4'-P-C4' energy: -22.907 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -30.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -330.744667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.744667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.744667 (E_RNA) where: Base-Base interactions energy: -224.502 where: short stacking energy: -78.898 Base-Backbone interact. energy: -0.951 local terms energy: -105.291997 where: bonds (distance) C4'-P energy: -22.569 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -16.973 tors. eta vs tors. theta energy: -20.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -348.536410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.536410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.536410 (E_RNA) where: Base-Base interactions energy: -237.732 where: short stacking energy: -106.364 Base-Backbone interact. energy: -0.755 local terms energy: -110.050002 where: bonds (distance) C4'-P energy: -16.530 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -22.701 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -31.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -121.303870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.303870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.303870 (E_RNA) where: Base-Base interactions energy: -44.822 where: short stacking energy: -44.822 Base-Backbone interact. energy: 0.221 local terms energy: -76.702503 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -17.818 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -121.267263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.267263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.267263 (E_RNA) where: Base-Base interactions energy: -47.774 where: short stacking energy: -39.157 Base-Backbone interact. energy: -0.438 local terms energy: -73.055121 where: bonds (distance) C4'-P energy: -13.820 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -7.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -101.346147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.346147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.346147 (E_RNA) where: Base-Base interactions energy: -34.899 where: short stacking energy: -34.899 Base-Backbone interact. energy: -0.389 local terms energy: -66.057844 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -16.918 flat angles C4'-P-C4' energy: -14.361 flat angles P-C4'-P energy: -15.860 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: 10, replica: 6 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -105.667598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.667598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.667598 (E_RNA) where: Base-Base interactions energy: -30.389 where: short stacking energy: -23.897 Base-Backbone interact. energy: -0.421 local terms energy: -74.858048 where: bonds (distance) C4'-P energy: -22.747 bonds (distance) P-C4' energy: -17.037 flat angles C4'-P-C4' energy: -21.472 flat angles P-C4'-P energy: -15.649 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: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -376.236961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.236961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.236961 (E_RNA) where: Base-Base interactions energy: -256.768 where: short stacking energy: -97.766 Base-Backbone interact. energy: -0.370 local terms energy: -119.098734 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -22.258 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -30.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -379.529815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.529815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.529815 (E_RNA) where: Base-Base interactions energy: -254.480 where: short stacking energy: -112.820 Base-Backbone interact. energy: -0.136 local terms energy: -124.913379 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -26.581 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -371.219441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.219441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.219441 (E_RNA) where: Base-Base interactions energy: -255.262 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.238 local terms energy: -115.719208 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -19.466 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -369.545313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.545313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.545313 (E_RNA) where: Base-Base interactions energy: -253.053 where: short stacking energy: -114.627 Base-Backbone interact. energy: -0.001 local terms energy: -116.492057 where: bonds (distance) C4'-P energy: -21.795 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -34.775 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: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -322.327729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.327729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.327729 (E_RNA) where: Base-Base interactions energy: -225.324 where: short stacking energy: -98.396 Base-Backbone interact. energy: -0.440 local terms energy: -96.563068 where: bonds (distance) C4'-P energy: -19.286 bonds (distance) P-C4' energy: -18.338 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -22.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -334.738104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.738104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.738104 (E_RNA) where: Base-Base interactions energy: -236.870 where: short stacking energy: -106.413 Base-Backbone interact. energy: -0.382 local terms energy: -97.485267 where: bonds (distance) C4'-P energy: -9.768 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -19.489 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: -30.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -134.817684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.817684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.817684 (E_RNA) where: Base-Base interactions energy: -54.814 where: short stacking energy: -46.977 Base-Backbone interact. energy: -0.176 local terms energy: -79.827777 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -13.991 flat angles P-C4'-P energy: -15.858 tors. eta vs tors. theta energy: -10.122 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: 97 Temperature: 1.250000 Total energy: -127.028700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.028700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.028700 (E_RNA) where: Base-Base interactions energy: -51.081 where: short stacking energy: -47.811 Base-Backbone interact. energy: -1.116 local terms energy: -74.831278 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -115.329943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.329943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.329943 (E_RNA) where: Base-Base interactions energy: -51.116 where: short stacking energy: -40.171 Base-Backbone interact. energy: -0.594 local terms energy: -63.619605 where: bonds (distance) C4'-P energy: -9.603 bonds (distance) P-C4' energy: -17.943 flat angles C4'-P-C4' energy: -21.139 flat angles P-C4'-P energy: -9.716 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: 10, replica: 6 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -106.452499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.452499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.452499 (E_RNA) where: Base-Base interactions energy: -36.053 where: short stacking energy: -27.599 Base-Backbone interact. energy: -0.512 local terms energy: -69.887493 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -16.008 flat angles P-C4'-P energy: -9.299 tors. eta vs tors. theta energy: -1.152 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: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -391.022427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.022427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.022427 (E_RNA) where: Base-Base interactions energy: -264.132 where: short stacking energy: -117.558 Base-Backbone interact. energy: -0.030 local terms energy: -126.860259 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -21.022 flat angles C4'-P-C4' energy: -25.287 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -370.272657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.272657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.272657 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.081 local terms energy: -113.784065 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -374.540920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.540920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.540920 (E_RNA) where: Base-Base interactions energy: -262.954 where: short stacking energy: -119.162 Base-Backbone interact. energy: -0.049 local terms energy: -111.538069 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -12.857 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -364.044729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.044729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.044729 (E_RNA) where: Base-Base interactions energy: -247.061 where: short stacking energy: -103.032 Base-Backbone interact. energy: -0.217 local terms energy: -116.767199 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -24.725 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -32.285 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -357.764580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.764580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.764580 (E_RNA) where: Base-Base interactions energy: -243.169 where: short stacking energy: -110.011 Base-Backbone interact. energy: -1.121 local terms energy: -113.474714 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -19.263 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -11.906 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -326.204890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.204890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.204890 (E_RNA) where: Base-Base interactions energy: -221.613 where: short stacking energy: -99.809 Base-Backbone interact. energy: -0.858 local terms energy: -103.733816 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -15.707 flat angles P-C4'-P energy: -13.620 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: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -130.946354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.946354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.946354 (E_RNA) where: Base-Base interactions energy: -54.402 where: short stacking energy: -39.357 Base-Backbone interact. energy: -0.504 local terms energy: -76.040554 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -19.148 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -0.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -118.067874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.067874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.067874 (E_RNA) where: Base-Base interactions energy: -52.481 where: short stacking energy: -42.472 Base-Backbone interact. energy: -0.115 local terms energy: -65.471872 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -14.939 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -0.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -138.852334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.852334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.852334 (E_RNA) where: Base-Base interactions energy: -68.080 where: short stacking energy: -46.637 Base-Backbone interact. energy: -0.558 local terms energy: -70.214046 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -22.448 flat angles C4'-P-C4' energy: -17.018 flat angles P-C4'-P energy: -8.477 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: 10, replica: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -103.031092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.031092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.031092 (E_RNA) where: Base-Base interactions energy: -37.625 where: short stacking energy: -29.685 Base-Backbone interact. energy: -0.329 local terms energy: -65.076838 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -21.194 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -7.963 tors. eta vs tors. theta energy: 1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -383.091129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.091129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.091129 (E_RNA) where: Base-Base interactions energy: -263.229 where: short stacking energy: -110.349 Base-Backbone interact. energy: -0.195 local terms energy: -119.666955 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -26.027 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -36.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -381.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.656750 (E_RNA) where: Base-Base interactions energy: -258.649 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.000 local terms energy: -123.007681 where: bonds (distance) C4'-P energy: -23.381 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -25.039 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -34.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -358.111949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.111949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.111949 (E_RNA) where: Base-Base interactions energy: -246.834 where: short stacking energy: -112.651 Base-Backbone interact. energy: -0.301 local terms energy: -110.976772 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -16.815 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -16.193 tors. eta vs tors. theta energy: -32.344 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: 7 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -374.561673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.561673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.561673 (E_RNA) where: Base-Base interactions energy: -251.549 where: short stacking energy: -109.999 Base-Backbone interact. energy: -0.599 local terms energy: -122.413668 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -36.174 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: 5, replica: 10 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -359.617831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.617831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.617831 (E_RNA) where: Base-Base interactions energy: -245.496 where: short stacking energy: -110.269 Base-Backbone interact. energy: -0.298 local terms energy: -113.824155 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -16.558 flat angles C4'-P-C4' energy: -23.024 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -34.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -316.422593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.422593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.422593 (E_RNA) where: Base-Base interactions energy: -211.793 where: short stacking energy: -91.305 Base-Backbone interact. energy: -1.051 local terms energy: -103.578562 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -22.388 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -15.884 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: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -144.527995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.527995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.527995 (E_RNA) where: Base-Base interactions energy: -54.362 where: short stacking energy: -47.651 Base-Backbone interact. energy: -0.126 local terms energy: -90.039299 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -28.178 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -7.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -117.938231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.938231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.938231 (E_RNA) where: Base-Base interactions energy: -62.764 where: short stacking energy: -34.106 Base-Backbone interact. energy: 3.244 local terms energy: -58.418758 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -8.702 tors. eta vs tors. theta energy: 3.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -119.926443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.926443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.926443 (E_RNA) where: Base-Base interactions energy: -42.848 where: short stacking energy: -38.842 Base-Backbone interact. energy: -0.370 local terms energy: -76.707793 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -8.710 tors. eta vs tors. theta energy: -3.754 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: 6 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -145.039171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.039171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.039171 (E_RNA) where: Base-Base interactions energy: -85.540 where: short stacking energy: -45.780 Base-Backbone interact. energy: -0.403 local terms energy: -59.095249 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -12.878 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -2.228 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: 3 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -391.042412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.042412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.042412 (E_RNA) where: Base-Base interactions energy: -269.193 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.145 local terms energy: -121.704445 where: bonds (distance) C4'-P energy: -21.084 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -15.203 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: 2, replica: 2 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -381.245602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.245602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.245602 (E_RNA) where: Base-Base interactions energy: -252.302 where: short stacking energy: -114.491 Base-Backbone interact. energy: -0.265 local terms energy: -128.678613 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -26.694 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -37.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -371.684026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.684026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.684026 (E_RNA) where: Base-Base interactions energy: -251.010 where: short stacking energy: -113.562 Base-Backbone interact. energy: -0.049 local terms energy: -120.624636 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -19.265 flat angles C4'-P-C4' energy: -23.369 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -33.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -353.785581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.785581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.785581 (E_RNA) where: Base-Base interactions energy: -237.098 where: short stacking energy: -97.596 Base-Backbone interact. energy: -0.138 local terms energy: -116.549289 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -32.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -372.520788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.520788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.520788 (E_RNA) where: Base-Base interactions energy: -253.384 where: short stacking energy: -107.494 Base-Backbone interact. energy: 0.615 local terms energy: -119.751856 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -24.555 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -36.039 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: 4 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -326.488857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.488857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.488857 (E_RNA) where: Base-Base interactions energy: -223.603 where: short stacking energy: -84.222 Base-Backbone interact. energy: -0.243 local terms energy: -102.642502 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -19.165 flat angles P-C4'-P energy: -13.534 tors. eta vs tors. theta energy: -24.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -143.113180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.113180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.113180 (E_RNA) where: Base-Base interactions energy: -64.451 where: short stacking energy: -50.762 Base-Backbone interact. energy: -0.596 local terms energy: -78.066206 where: bonds (distance) C4'-P energy: -20.591 bonds (distance) P-C4' energy: -23.939 flat angles C4'-P-C4' energy: -14.657 flat angles P-C4'-P energy: -15.917 tors. eta vs tors. theta energy: -2.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -125.799119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.799119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.799119 (E_RNA) where: Base-Base interactions energy: -55.276 where: short stacking energy: -34.311 Base-Backbone interact. energy: -0.467 local terms energy: -70.055850 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -15.276 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: 4.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -188.273016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.273016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.273016 (E_RNA) where: Base-Base interactions energy: -113.136 where: short stacking energy: -45.619 Base-Backbone interact. energy: 0.313 local terms energy: -75.450005 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -14.201 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -5.898 tors. eta vs tors. theta energy: -14.705 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: 10, replica: 1 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -100.488239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.488239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.488239 (E_RNA) where: Base-Base interactions energy: -29.080 where: short stacking energy: -21.364 Base-Backbone interact. energy: -0.762 local terms energy: -70.646551 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -15.464 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -389.801063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.801063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.801063 (E_RNA) where: Base-Base interactions energy: -264.685 where: short stacking energy: -123.507 Base-Backbone interact. energy: -0.394 local terms energy: -124.722974 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -18.317 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: 101 Temperature: 0.950000 Total energy: -393.613406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.613406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.613406 (E_RNA) where: Base-Base interactions energy: -267.405 where: short stacking energy: -126.454 Base-Backbone interact. energy: 0.057 local terms energy: -126.265398 where: bonds (distance) C4'-P energy: -19.134 bonds (distance) P-C4' energy: -24.389 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -19.034 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -385.283794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.283794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.283794 (E_RNA) where: Base-Base interactions energy: -256.455 where: short stacking energy: -111.720 Base-Backbone interact. energy: -0.619 local terms energy: -128.208829 where: bonds (distance) C4'-P energy: -20.857 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -35.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -379.371266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.371266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.371266 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -114.148 Base-Backbone interact. energy: 0.536 local terms energy: -117.594155 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -16.507 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: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -327.773476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.773476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.773476 (E_RNA) where: Base-Base interactions energy: -227.237 where: short stacking energy: -89.703 Base-Backbone interact. energy: -0.193 local terms energy: -100.343589 where: bonds (distance) C4'-P energy: -16.173 bonds (distance) P-C4' energy: -20.383 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -11.438 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -320.893460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.893460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.893460 (E_RNA) where: Base-Base interactions energy: -225.661 where: short stacking energy: -86.607 Base-Backbone interact. energy: -0.533 local terms energy: -94.699439 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -19.469 flat angles P-C4'-P energy: -9.423 tors. eta vs tors. theta energy: -20.628 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -132.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.691449 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -37.437 Base-Backbone interact. energy: 1.241 local terms energy: -85.364091 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -13.106 tors. eta vs tors. theta energy: -11.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -246.811968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.811968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.811968 (E_RNA) where: Base-Base interactions energy: -151.882 where: short stacking energy: -67.907 Base-Backbone interact. energy: -0.502 local terms energy: -94.428176 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -5.352 tors. eta vs tors. theta energy: -19.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -116.575542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.575542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.575542 (E_RNA) where: Base-Base interactions energy: -38.961 where: short stacking energy: -33.136 Base-Backbone interact. energy: -0.360 local terms energy: -77.254592 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -19.791 flat angles P-C4'-P energy: -10.017 tors. eta vs tors. theta energy: -2.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -103.465434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.465434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.465434 (E_RNA) where: Base-Base interactions energy: -37.276 where: short stacking energy: -32.871 Base-Backbone interact. energy: 0.885 local terms energy: -67.074522 where: bonds (distance) C4'-P energy: -16.949 bonds (distance) P-C4' energy: -13.777 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -12.334 tors. eta vs tors. theta energy: -2.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -392.479226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.479226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.479226 (E_RNA) where: Base-Base interactions energy: -266.904 where: short stacking energy: -119.854 Base-Backbone interact. energy: -0.007 local terms energy: -125.567986 where: bonds (distance) C4'-P energy: -20.066 bonds (distance) P-C4' energy: -23.884 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -20.008 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: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -378.103470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.103470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.103470 (E_RNA) where: Base-Base interactions energy: -263.224 where: short stacking energy: -121.425 Base-Backbone interact. energy: -0.691 local terms energy: -114.188533 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -20.793 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -375.287870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.287870 (E_RNA) where: Base-Base interactions energy: -265.276 where: short stacking energy: -121.782 Base-Backbone interact. energy: -0.008 local terms energy: -110.003327 where: bonds (distance) C4'-P energy: -18.070 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -18.591 tors. eta vs tors. theta energy: -34.144 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: 102 Temperature: 1.050000 Total energy: -371.570072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.570072 (E_RNA) where: Base-Base interactions energy: -254.696 where: short stacking energy: -107.062 Base-Backbone interact. energy: -0.301 local terms energy: -116.573701 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -17.272 flat angles C4'-P-C4' energy: -23.756 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -33.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -355.220581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.220581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.220581 (E_RNA) where: Base-Base interactions energy: -245.186 where: short stacking energy: -102.827 Base-Backbone interact. energy: 0.677 local terms energy: -110.711850 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -27.890 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: 102 Temperature: 1.150000 Total energy: -319.916804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.916804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.916804 (E_RNA) where: Base-Base interactions energy: -226.045 where: short stacking energy: -90.064 Base-Backbone interact. energy: -1.012 local terms energy: -92.859597 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -18.455 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -12.914 tors. eta vs tors. theta energy: -22.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -251.728032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.728032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.728032 (E_RNA) where: Base-Base interactions energy: -144.581 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.016 local terms energy: -107.130893 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -22.583 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -26.320 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: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -124.795621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.795621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.795621 (E_RNA) where: Base-Base interactions energy: -45.352 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.111 local terms energy: -79.332297 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -18.609 flat angles C4'-P-C4' energy: -14.120 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -13.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -106.173791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.173791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.173791 (E_RNA) where: Base-Base interactions energy: -34.371 where: short stacking energy: -28.917 Base-Backbone interact. energy: -0.723 local terms energy: -71.080259 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -3.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -106.976798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.976798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.976798 (E_RNA) where: Base-Base interactions energy: -50.245 where: short stacking energy: -25.393 Base-Backbone interact. energy: -0.314 local terms energy: -56.417806 where: bonds (distance) C4'-P energy: -25.603 bonds (distance) P-C4' energy: -16.173 flat angles C4'-P-C4' energy: -12.410 flat angles P-C4'-P energy: -9.691 tors. eta vs tors. theta energy: 7.460 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: 7 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -406.291984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.291984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.291984 (E_RNA) where: Base-Base interactions energy: -277.421 where: short stacking energy: -127.126 Base-Backbone interact. energy: -0.416 local terms energy: -128.455059 where: bonds (distance) C4'-P energy: -24.393 bonds (distance) P-C4' energy: -20.045 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -390.630798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.630798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.630798 (E_RNA) where: Base-Base interactions energy: -265.594 where: short stacking energy: -124.688 Base-Backbone interact. energy: -0.166 local terms energy: -124.871427 where: bonds (distance) C4'-P energy: -21.348 bonds (distance) P-C4' energy: -22.404 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -37.865 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: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -371.831129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.831129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.831129 (E_RNA) where: Base-Base interactions energy: -261.732 where: short stacking energy: -109.829 Base-Backbone interact. energy: -0.414 local terms energy: -109.684671 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -17.678 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -29.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -347.748762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.748762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.748762 (E_RNA) where: Base-Base interactions energy: -246.656 where: short stacking energy: -98.786 Base-Backbone interact. energy: -0.321 local terms energy: -100.771873 where: bonds (distance) C4'-P energy: -16.637 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -23.638 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -356.633389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.633389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.633389 (E_RNA) where: Base-Base interactions energy: -243.008 where: short stacking energy: -107.635 Base-Backbone interact. energy: -0.496 local terms energy: -113.129670 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -17.308 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -32.160 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: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -313.903600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.903600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.903600 (E_RNA) where: Base-Base interactions energy: -210.635 where: short stacking energy: -99.683 Base-Backbone interact. energy: -0.024 local terms energy: -103.244094 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -21.770 flat angles P-C4'-P energy: -16.062 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: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -270.704966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.704966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.704966 (E_RNA) where: Base-Base interactions energy: -185.202 where: short stacking energy: -80.563 Base-Backbone interact. energy: -0.209 local terms energy: -85.293645 where: bonds (distance) C4'-P energy: -18.836 bonds (distance) P-C4' energy: -19.267 flat angles C4'-P-C4' energy: -18.700 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -18.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -117.999586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.999586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.999586 (E_RNA) where: Base-Base interactions energy: -36.382 where: short stacking energy: -35.947 Base-Backbone interact. energy: -0.061 local terms energy: -81.556983 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -18.808 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -9.175 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: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -125.802219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.802219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.802219 (E_RNA) where: Base-Base interactions energy: -40.661 where: short stacking energy: -40.661 Base-Backbone interact. energy: -0.314 local terms energy: -84.826925 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -19.161 flat angles C4'-P-C4' energy: -21.615 flat angles P-C4'-P energy: -11.550 tors. eta vs tors. theta energy: -10.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -116.515413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.515413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.515413 (E_RNA) where: Base-Base interactions energy: -41.307 where: short stacking energy: -37.155 Base-Backbone interact. energy: 0.757 local terms energy: -75.965192 where: bonds (distance) C4'-P energy: -17.623 bonds (distance) P-C4' energy: -17.846 flat angles C4'-P-C4' energy: -19.998 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: -8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -391.830109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.830109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.830109 (E_RNA) where: Base-Base interactions energy: -270.610 where: short stacking energy: -123.339 Base-Backbone interact. energy: -0.001 local terms energy: -121.219561 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -17.445 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: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -391.947222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.947222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.947222 (E_RNA) where: Base-Base interactions energy: -262.180 where: short stacking energy: -117.903 Base-Backbone interact. energy: -0.009 local terms energy: -129.757854 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -15.791 tors. eta vs tors. theta energy: -36.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -345.572112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.572112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.572112 (E_RNA) where: Base-Base interactions energy: -237.972 where: short stacking energy: -93.674 Base-Backbone interact. energy: -0.333 local terms energy: -107.267282 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -15.842 tors. eta vs tors. theta energy: -23.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -362.879048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.879048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.879048 (E_RNA) where: Base-Base interactions energy: -247.108 where: short stacking energy: -106.432 Base-Backbone interact. energy: -1.125 local terms energy: -114.646445 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -23.981 flat angles P-C4'-P energy: -12.094 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -370.571423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.571423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.571423 (E_RNA) where: Base-Base interactions energy: -246.613 where: short stacking energy: -116.890 Base-Backbone interact. energy: -0.528 local terms energy: -123.431287 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -17.163 flat angles C4'-P-C4' energy: -27.342 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -38.300 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: 4 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -315.008005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.008005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.008005 (E_RNA) where: Base-Base interactions energy: -213.072 where: short stacking energy: -91.259 Base-Backbone interact. energy: -0.268 local terms energy: -101.667762 where: bonds (distance) C4'-P energy: -17.857 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -12.729 tors. eta vs tors. theta energy: -30.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -274.201875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.201875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.201875 (E_RNA) where: Base-Base interactions energy: -185.524 where: short stacking energy: -74.652 Base-Backbone interact. energy: -0.040 local terms energy: -88.637863 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -12.922 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -11.868 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -130.939918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.939918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.939918 (E_RNA) where: Base-Base interactions energy: -64.526 where: short stacking energy: -41.883 Base-Backbone interact. energy: -0.382 local terms energy: -66.032221 where: bonds (distance) C4'-P energy: -14.349 bonds (distance) P-C4' energy: -17.314 flat angles C4'-P-C4' energy: -15.210 flat angles P-C4'-P energy: -14.365 tors. eta vs tors. theta energy: -4.795 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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -117.584684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.584684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.584684 (E_RNA) where: Base-Base interactions energy: -41.364 where: short stacking energy: -40.316 Base-Backbone interact. energy: -1.332 local terms energy: -74.888927 where: bonds (distance) C4'-P energy: -20.125 bonds (distance) P-C4' energy: -19.150 flat angles C4'-P-C4' energy: -16.249 flat angles P-C4'-P energy: -11.695 tors. eta vs tors. theta energy: -7.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -109.332321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.332321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.332321 (E_RNA) where: Base-Base interactions energy: -49.087 where: short stacking energy: -29.483 Base-Backbone interact. energy: -0.155 local terms energy: -60.090689 where: bonds (distance) C4'-P energy: -13.983 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -9.191 tors. eta vs tors. theta energy: 3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -380.478687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.478687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.478687 (E_RNA) where: Base-Base interactions energy: -266.121 where: short stacking energy: -119.445 Base-Backbone interact. energy: 3.752 local terms energy: -118.110265 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -20.798 flat angles C4'-P-C4' energy: -27.244 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -31.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -397.225824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.225824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.225824 (E_RNA) where: Base-Base interactions energy: -274.944 where: short stacking energy: -124.289 Base-Backbone interact. energy: -0.001 local terms energy: -122.280945 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -15.750 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: 3, replica: 5 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -338.983352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.983352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.983352 (E_RNA) where: Base-Base interactions energy: -231.260 where: short stacking energy: -94.878 Base-Backbone interact. energy: -0.226 local terms energy: -107.497133 where: bonds (distance) C4'-P energy: -19.612 bonds (distance) P-C4' energy: -21.612 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -23.497 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: 3 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -373.333769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.333769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.333769 (E_RNA) where: Base-Base interactions energy: -253.807 where: short stacking energy: -110.175 Base-Backbone interact. energy: 1.436 local terms energy: -120.962155 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -21.077 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -31.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -363.443696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.443696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.443696 (E_RNA) where: Base-Base interactions energy: -248.994 where: short stacking energy: -113.501 Base-Backbone interact. energy: -0.005 local terms energy: -114.444397 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -17.997 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -13.968 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: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -329.486986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.486986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.486986 (E_RNA) where: Base-Base interactions energy: -225.147 where: short stacking energy: -101.763 Base-Backbone interact. energy: -0.088 local terms energy: -104.251373 where: bonds (distance) C4'-P energy: -17.650 bonds (distance) P-C4' energy: -15.028 flat angles C4'-P-C4' energy: -25.697 flat angles P-C4'-P energy: -17.469 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: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -288.188074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.188074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.188074 (E_RNA) where: Base-Base interactions energy: -194.365 where: short stacking energy: -75.891 Base-Backbone interact. energy: -0.247 local terms energy: -93.576895 where: bonds (distance) C4'-P energy: -15.379 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -21.977 flat angles P-C4'-P energy: -14.448 tors. eta vs tors. theta energy: -22.121 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: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -127.134624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.134624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.134624 (E_RNA) where: Base-Base interactions energy: -54.765 where: short stacking energy: -39.847 Base-Backbone interact. energy: 1.118 local terms energy: -73.488220 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -13.869 flat angles P-C4'-P energy: -12.132 tors. eta vs tors. theta energy: -2.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -148.097518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.097518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.097518 (E_RNA) where: Base-Base interactions energy: -69.387 where: short stacking energy: -35.058 Base-Backbone interact. energy: -0.044 local terms energy: -78.666578 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -17.920 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -0.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -136.480702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.480702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.480702 (E_RNA) where: Base-Base interactions energy: -57.649 where: short stacking energy: -32.814 Base-Backbone interact. energy: -0.437 local terms energy: -78.395119 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -391.097834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.097834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.097834 (E_RNA) where: Base-Base interactions energy: -271.531 where: short stacking energy: -117.169 Base-Backbone interact. energy: -0.091 local terms energy: -119.476234 where: bonds (distance) C4'-P energy: -18.634 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -18.983 tors. eta vs tors. theta energy: -34.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -379.425839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.425839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.425839 (E_RNA) where: Base-Base interactions energy: -258.082 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.020 local terms energy: -121.323869 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.732 flat angles C4'-P-C4' energy: -24.820 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -378.433439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.433439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.433439 (E_RNA) where: Base-Base interactions energy: -256.637 where: short stacking energy: -113.448 Base-Backbone interact. energy: -0.001 local terms energy: -121.795888 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -25.703 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -35.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -334.590144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.590144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.590144 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -95.117 Base-Backbone interact. energy: -0.460 local terms energy: -100.698346 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -9.579 flat angles C4'-P-C4' energy: -23.340 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -366.313155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.313155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.313155 (E_RNA) where: Base-Base interactions energy: -251.998 where: short stacking energy: -120.479 Base-Backbone interact. energy: -0.335 local terms energy: -113.980262 where: bonds (distance) C4'-P energy: -14.781 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -16.881 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -317.167514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.167514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.167514 (E_RNA) where: Base-Base interactions energy: -218.809 where: short stacking energy: -87.980 Base-Backbone interact. energy: -0.002 local terms energy: -98.356255 where: bonds (distance) C4'-P energy: -16.526 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -19.516 flat angles P-C4'-P energy: -12.211 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -299.653934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.653934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.653934 (E_RNA) where: Base-Base interactions energy: -200.082 where: short stacking energy: -88.366 Base-Backbone interact. energy: 1.061 local terms energy: -100.632425 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -13.931 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -29.183 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: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -129.814383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.814383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.814383 (E_RNA) where: Base-Base interactions energy: -53.013 where: short stacking energy: -46.640 Base-Backbone interact. energy: -1.016 local terms energy: -75.785217 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -22.674 flat angles P-C4'-P energy: -5.969 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: 9 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -213.346703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.346703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.346703 (E_RNA) where: Base-Base interactions energy: -137.003 where: short stacking energy: -60.680 Base-Backbone interact. energy: -1.713 local terms energy: -74.630521 where: bonds (distance) C4'-P energy: -11.654 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -20.279 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -13.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -107.451846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.451846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.451846 (E_RNA) where: Base-Base interactions energy: -36.710 where: short stacking energy: -30.482 Base-Backbone interact. energy: 0.003 local terms energy: -70.744329 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -21.730 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: 4.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -396.435605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.435605 (E_RNA) where: Base-Base interactions energy: -264.776 where: short stacking energy: -127.585 Base-Backbone interact. energy: -0.441 local terms energy: -131.218219 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -385.050035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.050035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.050035 (E_RNA) where: Base-Base interactions energy: -261.721 where: short stacking energy: -122.577 Base-Backbone interact. energy: -0.001 local terms energy: -123.328902 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -37.263 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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -369.068940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.068940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.068940 (E_RNA) where: Base-Base interactions energy: -250.851 where: short stacking energy: -112.282 Base-Backbone interact. energy: -0.425 local terms energy: -117.793577 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -33.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -371.780298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.780298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.780298 (E_RNA) where: Base-Base interactions energy: -259.164 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.092 local terms energy: -112.524379 where: bonds (distance) C4'-P energy: -20.176 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -15.043 tors. eta vs tors. theta energy: -32.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -318.905897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.905897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.905897 (E_RNA) where: Base-Base interactions energy: -212.552 where: short stacking energy: -88.165 Base-Backbone interact. energy: -0.572 local terms energy: -105.782086 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.487 tors. eta vs tors. theta energy: -19.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -322.808128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.808128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.808128 (E_RNA) where: Base-Base interactions energy: -225.818 where: short stacking energy: -85.209 Base-Backbone interact. energy: -0.256 local terms energy: -96.733839 where: bonds (distance) C4'-P energy: -18.849 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -18.241 flat angles P-C4'-P energy: -15.562 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -279.831435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.831435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.831435 (E_RNA) where: Base-Base interactions energy: -193.162 where: short stacking energy: -78.831 Base-Backbone interact. energy: -0.017 local terms energy: -86.652305 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -11.779 flat angles C4'-P-C4' energy: -20.654 flat angles P-C4'-P energy: -13.584 tors. eta vs tors. theta energy: -20.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -216.687785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.687785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.687785 (E_RNA) where: Base-Base interactions energy: -142.926 where: short stacking energy: -67.745 Base-Backbone interact. energy: 0.085 local terms energy: -73.846781 where: bonds (distance) C4'-P energy: -13.181 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -16.923 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -6.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -111.767968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.767968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.767968 (E_RNA) where: Base-Base interactions energy: -35.148 where: short stacking energy: -29.167 Base-Backbone interact. energy: 1.020 local terms energy: -77.640063 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -15.701 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -8.642 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: 107 Temperature: 1.350000 Total energy: -108.979801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.979801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.979801 (E_RNA) where: Base-Base interactions energy: -39.943 where: short stacking energy: -39.943 Base-Backbone interact. energy: -0.499 local terms energy: -68.538095 where: bonds (distance) C4'-P energy: -15.572 bonds (distance) P-C4' energy: -19.006 flat angles C4'-P-C4' energy: -20.383 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -3.270 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: 108 Temperature: 0.900000 Total energy: -394.689426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.689426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.689426 (E_RNA) where: Base-Base interactions energy: -270.929 where: short stacking energy: -122.677 Base-Backbone interact. energy: -0.436 local terms energy: -123.323930 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -26.912 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -34.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -376.258689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.258689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.258689 (E_RNA) where: Base-Base interactions energy: -255.808 where: short stacking energy: -115.552 Base-Backbone interact. energy: -0.251 local terms energy: -120.199231 where: bonds (distance) C4'-P energy: -19.488 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -36.454 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: 2 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -379.716516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.716516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.716516 (E_RNA) where: Base-Base interactions energy: -259.721 where: short stacking energy: -115.010 Base-Backbone interact. energy: -0.064 local terms energy: -119.930746 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -24.201 flat angles P-C4'-P energy: -20.522 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -367.466461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.466461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.466461 (E_RNA) where: Base-Base interactions energy: -253.873 where: short stacking energy: -111.485 Base-Backbone interact. energy: -0.450 local terms energy: -113.143862 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -15.307 flat angles C4'-P-C4' energy: -24.842 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -34.112 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: 108 Temperature: 1.100000 Total energy: -328.115034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.115034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.115034 (E_RNA) where: Base-Base interactions energy: -222.721 where: short stacking energy: -92.477 Base-Backbone interact. energy: 0.710 local terms energy: -106.103614 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -327.394969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.394969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.394969 (E_RNA) where: Base-Base interactions energy: -229.224 where: short stacking energy: -91.433 Base-Backbone interact. energy: -0.132 local terms energy: -98.038911 where: bonds (distance) C4'-P energy: -21.527 bonds (distance) P-C4' energy: -15.321 flat angles C4'-P-C4' energy: -20.826 flat angles P-C4'-P energy: -14.252 tors. eta vs tors. theta energy: -26.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -302.492245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.492245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.492245 (E_RNA) where: Base-Base interactions energy: -197.627 where: short stacking energy: -86.976 Base-Backbone interact. energy: -0.191 local terms energy: -104.674123 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -24.102 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -26.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -207.241992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.241992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.241992 (E_RNA) where: Base-Base interactions energy: -128.132 where: short stacking energy: -53.887 Base-Backbone interact. energy: -0.119 local terms energy: -78.991626 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -8.704 tors. eta vs tors. theta energy: -5.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -112.601326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.601326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.601326 (E_RNA) where: Base-Base interactions energy: -43.100 where: short stacking energy: -33.321 Base-Backbone interact. energy: -0.125 local terms energy: -69.377316 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -13.523 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -117.010095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.010095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.010095 (E_RNA) where: Base-Base interactions energy: -46.579 where: short stacking energy: -46.281 Base-Backbone interact. energy: -0.147 local terms energy: -70.283960 where: bonds (distance) C4'-P energy: -18.592 bonds (distance) P-C4' energy: -16.788 flat angles C4'-P-C4' energy: -20.193 flat angles P-C4'-P energy: -7.698 tors. eta vs tors. theta energy: -7.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -394.609548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.609548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.609548 (E_RNA) where: Base-Base interactions energy: -271.177 where: short stacking energy: -125.649 Base-Backbone interact. energy: 0.576 local terms energy: -124.007906 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -377.252195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.252195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.252195 (E_RNA) where: Base-Base interactions energy: -253.940 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.141 local terms energy: -123.170886 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -32.082 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: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -370.911962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911962 (E_RNA) where: Base-Base interactions energy: -246.382 where: short stacking energy: -113.669 Base-Backbone interact. energy: -0.041 local terms energy: -124.489428 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -17.850 tors. eta vs tors. theta energy: -35.904 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: 4, replica: 3 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -368.143772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.143772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.143772 (E_RNA) where: Base-Base interactions energy: -248.248 where: short stacking energy: -107.838 Base-Backbone interact. energy: -3.142 local terms energy: -116.753301 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -25.083 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -31.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -324.938532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.938532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.938532 (E_RNA) where: Base-Base interactions energy: -216.550 where: short stacking energy: -84.884 Base-Backbone interact. energy: -0.180 local terms energy: -108.208048 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -20.340 flat angles C4'-P-C4' energy: -22.506 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -26.893 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: 6 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -282.932373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.932373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.932373 (E_RNA) where: Base-Base interactions energy: -186.155 where: short stacking energy: -84.402 Base-Backbone interact. energy: -0.009 local terms energy: -96.768472 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -17.975 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -13.150 tors. eta vs tors. theta energy: -28.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -304.903241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.903241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.903241 (E_RNA) where: Base-Base interactions energy: -196.038 where: short stacking energy: -89.350 Base-Backbone interact. energy: -0.075 local terms energy: -108.789315 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -22.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -205.742836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.742836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.742836 (E_RNA) where: Base-Base interactions energy: -127.556 where: short stacking energy: -60.954 Base-Backbone interact. energy: -0.211 local terms energy: -77.975038 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -14.612 flat angles C4'-P-C4' energy: -20.532 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -10.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -123.327248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.327248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.327248 (E_RNA) where: Base-Base interactions energy: -55.558 where: short stacking energy: -47.150 Base-Backbone interact. energy: 1.277 local terms energy: -69.046923 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -16.654 flat angles P-C4'-P energy: -7.085 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: 109 Temperature: 1.350000 Total energy: -101.222235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.222235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.222235 (E_RNA) where: Base-Base interactions energy: -41.787 where: short stacking energy: -37.580 Base-Backbone interact. energy: -0.497 local terms energy: -58.938184 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -14.891 flat angles C4'-P-C4' energy: -16.198 flat angles P-C4'-P energy: -10.841 tors. eta vs tors. theta energy: 0.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -380.691894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.691894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.691894 (E_RNA) where: Base-Base interactions energy: -255.730 where: short stacking energy: -106.795 Base-Backbone interact. energy: -0.613 local terms energy: -124.348910 where: bonds (distance) C4'-P energy: -23.031 bonds (distance) P-C4' energy: -21.910 flat angles C4'-P-C4' energy: -26.853 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -34.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -382.659088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.659088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.659088 (E_RNA) where: Base-Base interactions energy: -263.171 where: short stacking energy: -122.571 Base-Backbone interact. energy: -0.003 local terms energy: -119.484387 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -15.372 tors. eta vs tors. theta energy: -37.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -383.852606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.852606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.852606 (E_RNA) where: Base-Base interactions energy: -256.190 where: short stacking energy: -112.622 Base-Backbone interact. energy: -0.161 local terms energy: -127.501211 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -22.502 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -366.458911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.458911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.458911 (E_RNA) where: Base-Base interactions energy: -250.266 where: short stacking energy: -111.566 Base-Backbone interact. energy: -0.341 local terms energy: -115.851267 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -19.868 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -339.558203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.558203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.558203 (E_RNA) where: Base-Base interactions energy: -233.237 where: short stacking energy: -89.069 Base-Backbone interact. energy: -0.077 local terms energy: -106.244490 where: bonds (distance) C4'-P energy: -23.095 bonds (distance) P-C4' energy: -16.179 flat angles C4'-P-C4' energy: -21.876 flat angles P-C4'-P energy: -15.944 tors. eta vs tors. theta energy: -29.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -316.927661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.927661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.927661 (E_RNA) where: Base-Base interactions energy: -217.124 where: short stacking energy: -94.075 Base-Backbone interact. energy: -0.127 local terms energy: -99.677225 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -22.562 flat angles C4'-P-C4' energy: -21.804 flat angles P-C4'-P energy: -12.169 tors. eta vs tors. theta energy: -25.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -299.964718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.964718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.964718 (E_RNA) where: Base-Base interactions energy: -195.861 where: short stacking energy: -83.526 Base-Backbone interact. energy: -0.070 local terms energy: -104.033298 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -19.846 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -24.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -217.960078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.960078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.960078 (E_RNA) where: Base-Base interactions energy: -142.526 where: short stacking energy: -66.384 Base-Backbone interact. energy: -0.738 local terms energy: -74.696771 where: bonds (distance) C4'-P energy: -13.109 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -16.148 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -5.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -109.373995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.373995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.373995 (E_RNA) where: Base-Base interactions energy: -43.108 where: short stacking energy: -35.186 Base-Backbone interact. energy: -0.273 local terms energy: -65.992593 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -12.254 flat angles C4'-P-C4' energy: -22.600 flat angles P-C4'-P energy: -8.585 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -110.496561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.496561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.496561 (E_RNA) where: Base-Base interactions energy: -35.068 where: short stacking energy: -32.107 Base-Backbone interact. energy: -0.127 local terms energy: -75.301846 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -17.834 flat angles C4'-P-C4' energy: -10.178 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -9.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -387.477818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.477818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.477818 (E_RNA) where: Base-Base interactions energy: -270.246 where: short stacking energy: -122.126 Base-Backbone interact. energy: -0.000 local terms energy: -117.231917 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -34.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -381.221307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.221307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.221307 (E_RNA) where: Base-Base interactions energy: -252.791 where: short stacking energy: -111.878 Base-Backbone interact. energy: -0.042 local terms energy: -128.387974 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -39.605 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: 7 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -380.139550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.139550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.139550 (E_RNA) where: Base-Base interactions energy: -263.208 where: short stacking energy: -125.744 Base-Backbone interact. energy: -0.018 local terms energy: -116.913685 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -20.526 flat angles C4'-P-C4' energy: -26.383 flat angles P-C4'-P energy: -16.292 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -380.226924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.226924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.226924 (E_RNA) where: Base-Base interactions energy: -256.450 where: short stacking energy: -118.835 Base-Backbone interact. energy: -0.028 local terms energy: -123.749797 where: bonds (distance) C4'-P energy: -17.019 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -18.684 tors. eta vs tors. theta energy: -39.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -328.731701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.731701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.731701 (E_RNA) where: Base-Base interactions energy: -223.562 where: short stacking energy: -86.953 Base-Backbone interact. energy: -0.089 local terms energy: -105.080471 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -23.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -317.095690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.095690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.095690 (E_RNA) where: Base-Base interactions energy: -207.328 where: short stacking energy: -96.402 Base-Backbone interact. energy: -0.228 local terms energy: -109.539364 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -19.692 flat angles C4'-P-C4' energy: -19.545 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -29.608 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -293.700040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.700040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.700040 (E_RNA) where: Base-Base interactions energy: -201.851 where: short stacking energy: -89.861 Base-Backbone interact. energy: -0.113 local terms energy: -91.735738 where: bonds (distance) C4'-P energy: -13.506 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -11.273 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: 8, replica: 9 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -232.916196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.916196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.916196 (E_RNA) where: Base-Base interactions energy: -148.996 where: short stacking energy: -53.183 Base-Backbone interact. energy: -1.651 local terms energy: -82.269576 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -19.237 flat angles P-C4'-P energy: -10.595 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: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -114.948016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.948016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.948016 (E_RNA) where: Base-Base interactions energy: -35.292 where: short stacking energy: -35.292 Base-Backbone interact. energy: -0.107 local terms energy: -79.549242 where: bonds (distance) C4'-P energy: -17.761 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -11.814 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: 111 Temperature: 1.350000 Total energy: -118.867965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.867965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.867965 (E_RNA) where: Base-Base interactions energy: -52.295 where: short stacking energy: -38.226 Base-Backbone interact. energy: 0.365 local terms energy: -66.938353 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -16.084 flat angles C4'-P-C4' energy: -14.692 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -3.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -394.206314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.206314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.206314 (E_RNA) where: Base-Base interactions energy: -270.078 where: short stacking energy: -122.906 Base-Backbone interact. energy: 0.309 local terms energy: -124.437299 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -18.121 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -34.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -388.620316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.620316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.620316 (E_RNA) where: Base-Base interactions energy: -262.425 where: short stacking energy: -117.533 Base-Backbone interact. energy: -0.018 local terms energy: -126.177138 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -24.931 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -382.920519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.920519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.920519 (E_RNA) where: Base-Base interactions energy: -257.072 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.011 local terms energy: -125.837403 where: bonds (distance) C4'-P energy: -25.394 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -363.235342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.235342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.235342 (E_RNA) where: Base-Base interactions energy: -252.148 where: short stacking energy: -116.055 Base-Backbone interact. energy: 0.098 local terms energy: -111.185698 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -16.882 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -327.059057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.059057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.059057 (E_RNA) where: Base-Base interactions energy: -222.196 where: short stacking energy: -87.801 Base-Backbone interact. energy: -0.008 local terms energy: -104.854584 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -19.442 flat angles C4'-P-C4' energy: -17.139 flat angles P-C4'-P energy: -20.194 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -300.376155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.376155 (E_RNA) where: Base-Base interactions energy: -208.341 where: short stacking energy: -81.512 Base-Backbone interact. energy: -0.350 local terms energy: -91.684465 where: bonds (distance) C4'-P energy: -14.804 bonds (distance) P-C4' energy: -18.461 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -18.048 tors. eta vs tors. theta energy: -21.044 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: 112 Temperature: 1.200000 Total energy: -291.427665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.427665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.427665 (E_RNA) where: Base-Base interactions energy: -197.871 where: short stacking energy: -82.281 Base-Backbone interact. energy: -0.591 local terms energy: -92.964809 where: bonds (distance) C4'-P energy: -15.282 bonds (distance) P-C4' energy: -12.005 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -22.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -216.214336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.214336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.214336 (E_RNA) where: Base-Base interactions energy: -132.723 where: short stacking energy: -75.814 Base-Backbone interact. energy: -0.207 local terms energy: -83.284405 where: bonds (distance) C4'-P energy: -17.325 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -6.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -123.005730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.005730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.005730 (E_RNA) where: Base-Base interactions energy: -38.598 where: short stacking energy: -29.837 Base-Backbone interact. energy: -0.431 local terms energy: -83.977076 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -20.909 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -6.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -107.329861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.329861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.329861 (E_RNA) where: Base-Base interactions energy: -42.931 where: short stacking energy: -36.055 Base-Backbone interact. energy: -0.388 local terms energy: -64.010396 where: bonds (distance) C4'-P energy: -22.641 bonds (distance) P-C4' energy: -13.015 flat angles C4'-P-C4' energy: -20.259 flat angles P-C4'-P energy: -8.874 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -393.526176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.526176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.526176 (E_RNA) where: Base-Base interactions energy: -268.394 where: short stacking energy: -118.837 Base-Backbone interact. energy: -0.514 local terms energy: -124.617901 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -19.247 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: 2, replica: 10 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -388.020666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.020666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.020666 (E_RNA) where: Base-Base interactions energy: -267.734 where: short stacking energy: -123.174 Base-Backbone interact. energy: -0.337 local terms energy: -119.949733 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -16.038 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: 2 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -381.918303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.918303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.918303 (E_RNA) where: Base-Base interactions energy: -260.349 where: short stacking energy: -116.713 Base-Backbone interact. energy: -0.075 local terms energy: -121.494414 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.989 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -38.027 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: 4, replica: 5 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -341.821804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.821804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.821804 (E_RNA) where: Base-Base interactions energy: -237.066 where: short stacking energy: -101.099 Base-Backbone interact. energy: 0.580 local terms energy: -105.335263 where: bonds (distance) C4'-P energy: -15.219 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -372.661944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.661944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.661944 (E_RNA) where: Base-Base interactions energy: -246.508 where: short stacking energy: -117.742 Base-Backbone interact. energy: -0.307 local terms energy: -125.847208 where: bonds (distance) C4'-P energy: -20.487 bonds (distance) P-C4' energy: -24.426 flat angles C4'-P-C4' energy: -26.827 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -34.971 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: 6 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -310.620751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.620751 (E_RNA) where: Base-Base interactions energy: -197.947 where: short stacking energy: -86.888 Base-Backbone interact. energy: -0.639 local terms energy: -112.034623 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -26.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -295.983560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.983560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.983560 (E_RNA) where: Base-Base interactions energy: -192.535 where: short stacking energy: -76.151 Base-Backbone interact. energy: -0.556 local terms energy: -102.892057 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -28.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -204.156671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.156671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.156671 (E_RNA) where: Base-Base interactions energy: -125.974 where: short stacking energy: -70.441 Base-Backbone interact. energy: -0.239 local terms energy: -77.943694 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -13.386 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -15.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -127.695561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.695561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.695561 (E_RNA) where: Base-Base interactions energy: -48.526 where: short stacking energy: -47.899 Base-Backbone interact. energy: -0.192 local terms energy: -78.977967 where: bonds (distance) C4'-P energy: -23.015 bonds (distance) P-C4' energy: -23.549 flat angles C4'-P-C4' energy: -20.143 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -3.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -100.297594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.297594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.297594 (E_RNA) where: Base-Base interactions energy: -35.344 where: short stacking energy: -33.941 Base-Backbone interact. energy: -0.301 local terms energy: -64.652609 where: bonds (distance) C4'-P energy: -16.177 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -18.489 flat angles P-C4'-P energy: -11.616 tors. eta vs tors. theta energy: 2.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -380.081199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.081199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.081199 (E_RNA) where: Base-Base interactions energy: -258.796 where: short stacking energy: -114.937 Base-Backbone interact. energy: -0.035 local terms energy: -121.250380 where: bonds (distance) C4'-P energy: -26.242 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -21.199 flat angles P-C4'-P energy: -18.117 tors. eta vs tors. theta energy: -32.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -377.016464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.016464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.016464 (E_RNA) where: Base-Base interactions energy: -258.871 where: short stacking energy: -108.933 Base-Backbone interact. energy: -0.626 local terms energy: -117.518904 where: bonds (distance) C4'-P energy: -19.201 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -347.675107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.675107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.675107 (E_RNA) where: Base-Base interactions energy: -234.378 where: short stacking energy: -103.633 Base-Backbone interact. energy: -0.058 local terms energy: -113.238315 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -19.516 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -16.981 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -356.343729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.343729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.343729 (E_RNA) where: Base-Base interactions energy: -241.881 where: short stacking energy: -101.665 Base-Backbone interact. energy: -0.760 local terms energy: -113.702792 where: bonds (distance) C4'-P energy: -19.481 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -24.223 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -31.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -327.445052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.445052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.445052 (E_RNA) where: Base-Base interactions energy: -225.981 where: short stacking energy: -97.780 Base-Backbone interact. energy: -0.305 local terms energy: -101.159673 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -20.034 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -26.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -292.104665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.104665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.104665 (E_RNA) where: Base-Base interactions energy: -194.565 where: short stacking energy: -79.339 Base-Backbone interact. energy: -0.180 local terms energy: -97.359313 where: bonds (distance) C4'-P energy: -16.227 bonds (distance) P-C4' energy: -17.864 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -22.461 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: 4 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -310.205520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.205520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.205520 (E_RNA) where: Base-Base interactions energy: -211.877 where: short stacking energy: -86.442 Base-Backbone interact. energy: -0.105 local terms energy: -98.223469 where: bonds (distance) C4'-P energy: -14.023 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -21.765 flat angles P-C4'-P energy: -10.654 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: 8, replica: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -166.747566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.747566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.747566 (E_RNA) where: Base-Base interactions energy: -101.880 where: short stacking energy: -45.145 Base-Backbone interact. energy: -0.872 local terms energy: -63.994694 where: bonds (distance) C4'-P energy: -15.801 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -16.566 flat angles P-C4'-P energy: -13.176 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: 9, replica: 1 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -120.353374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.353374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.353374 (E_RNA) where: Base-Base interactions energy: -42.028 where: short stacking energy: -32.968 Base-Backbone interact. energy: 0.636 local terms energy: -78.961259 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -12.511 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: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -114.507520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.507520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.507520 (E_RNA) where: Base-Base interactions energy: -50.282 where: short stacking energy: -39.185 Base-Backbone interact. energy: -0.691 local terms energy: -63.534494 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -17.381 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -7.558 tors. eta vs tors. theta energy: -7.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -388.105735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.105735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.105735 (E_RNA) where: Base-Base interactions energy: -260.994 where: short stacking energy: -124.413 Base-Backbone interact. energy: -0.052 local terms energy: -127.059314 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -16.912 tors. eta vs tors. theta energy: -39.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -388.242634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.242634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.242634 (E_RNA) where: Base-Base interactions energy: -259.531 where: short stacking energy: -118.954 Base-Backbone interact. energy: -0.709 local terms energy: -128.002405 where: bonds (distance) C4'-P energy: -25.021 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -37.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -360.375574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.375574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.375574 (E_RNA) where: Base-Base interactions energy: -244.753 where: short stacking energy: -93.758 Base-Backbone interact. energy: -0.980 local terms energy: -114.642324 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -29.240 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: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -325.265790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.265790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.265790 (E_RNA) where: Base-Base interactions energy: -212.686 where: short stacking energy: -100.603 Base-Backbone interact. energy: -1.305 local terms energy: -111.274514 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -28.080 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: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -316.662339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.662339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.662339 (E_RNA) where: Base-Base interactions energy: -204.267 where: short stacking energy: -92.254 Base-Backbone interact. energy: -0.166 local terms energy: -112.228725 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -23.140 flat angles P-C4'-P energy: -19.305 tors. eta vs tors. theta energy: -28.480 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: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -315.792522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.792522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.792522 (E_RNA) where: Base-Base interactions energy: -217.043 where: short stacking energy: -89.902 Base-Backbone interact. energy: -0.150 local terms energy: -98.600094 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -20.516 flat angles C4'-P-C4' energy: -21.232 flat angles P-C4'-P energy: -7.011 tors. eta vs tors. theta energy: -28.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -285.372868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.372868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.372868 (E_RNA) where: Base-Base interactions energy: -192.617 where: short stacking energy: -82.588 Base-Backbone interact. energy: 0.444 local terms energy: -93.199949 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -15.878 flat angles C4'-P-C4' energy: -22.804 flat angles P-C4'-P energy: -13.890 tors. eta vs tors. theta energy: -22.603 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: 9 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -195.365119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.365119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.365119 (E_RNA) where: Base-Base interactions energy: -115.040 where: short stacking energy: -55.649 Base-Backbone interact. energy: -1.247 local terms energy: -79.078885 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -18.147 flat angles P-C4'-P energy: -9.425 tors. eta vs tors. theta energy: -13.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -119.270733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.270733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.270733 (E_RNA) where: Base-Base interactions energy: -41.696 where: short stacking energy: -40.061 Base-Backbone interact. energy: -1.021 local terms energy: -76.553941 where: bonds (distance) C4'-P energy: -23.279 bonds (distance) P-C4' energy: -18.893 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -12.432 tors. eta vs tors. theta energy: -1.831 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: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -111.447831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.447831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.447831 (E_RNA) where: Base-Base interactions energy: -34.688 where: short stacking energy: -32.454 Base-Backbone interact. energy: -0.029 local terms energy: -76.730738 where: bonds (distance) C4'-P energy: -17.423 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -14.519 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -3.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -403.495841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.495841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.495841 (E_RNA) where: Base-Base interactions energy: -271.386 where: short stacking energy: -127.117 Base-Backbone interact. energy: -0.009 local terms energy: -132.101104 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -38.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -381.083576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.083576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.083576 (E_RNA) where: Base-Base interactions energy: -257.301 where: short stacking energy: -111.972 Base-Backbone interact. energy: -0.032 local terms energy: -123.750214 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -24.162 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -370.376415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.376415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.376415 (E_RNA) where: Base-Base interactions energy: -247.832 where: short stacking energy: -110.156 Base-Backbone interact. energy: -0.102 local terms energy: -122.442112 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -25.628 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -30.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -345.574663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.574663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.574663 (E_RNA) where: Base-Base interactions energy: -229.129 where: short stacking energy: -100.777 Base-Backbone interact. energy: -0.669 local terms energy: -115.776810 where: bonds (distance) C4'-P energy: -22.347 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -21.648 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -32.446 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: 116 Temperature: 1.100000 Total energy: -321.827856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.827856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.827856 (E_RNA) where: Base-Base interactions energy: -212.477 where: short stacking energy: -87.725 Base-Backbone interact. energy: -0.130 local terms energy: -109.220636 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -9.883 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -301.758392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.758392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.758392 (E_RNA) where: Base-Base interactions energy: -194.950 where: short stacking energy: -87.380 Base-Backbone interact. energy: 0.349 local terms energy: -107.157570 where: bonds (distance) C4'-P energy: -16.597 bonds (distance) P-C4' energy: -26.407 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -22.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -261.912128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.912128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.912128 (E_RNA) where: Base-Base interactions energy: -166.364 where: short stacking energy: -69.663 Base-Backbone interact. energy: -1.007 local terms energy: -94.540968 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -21.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -213.713334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.713334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.713334 (E_RNA) where: Base-Base interactions energy: -131.796 where: short stacking energy: -62.639 Base-Backbone interact. energy: -0.116 local terms energy: -81.801071 where: bonds (distance) C4'-P energy: -21.408 bonds (distance) P-C4' energy: -18.852 flat angles C4'-P-C4' energy: -19.699 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -13.281 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: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -115.981914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.981914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.981914 (E_RNA) where: Base-Base interactions energy: -34.616 where: short stacking energy: -31.235 Base-Backbone interact. energy: 1.607 local terms energy: -82.972826 where: bonds (distance) C4'-P energy: -24.072 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -20.889 flat angles P-C4'-P energy: -14.376 tors. eta vs tors. theta energy: 1.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -114.213375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.213375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.213375 (E_RNA) where: Base-Base interactions energy: -47.885 where: short stacking energy: -24.095 Base-Backbone interact. energy: -0.435 local terms energy: -65.893184 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -9.017 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -395.967070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.967070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.967070 (E_RNA) where: Base-Base interactions energy: -271.305 where: short stacking energy: -123.298 Base-Backbone interact. energy: 0.105 local terms energy: -124.767524 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -24.932 flat angles P-C4'-P energy: -17.267 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: 2 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -370.015249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.015249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.015249 (E_RNA) where: Base-Base interactions energy: -249.175 where: short stacking energy: -116.633 Base-Backbone interact. energy: -0.026 local terms energy: -120.813638 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -22.625 flat angles C4'-P-C4' energy: -22.984 flat angles P-C4'-P energy: -19.029 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: 3, replica: 3 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -378.166240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.166240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.166240 (E_RNA) where: Base-Base interactions energy: -263.455 where: short stacking energy: -119.282 Base-Backbone interact. energy: -0.306 local terms energy: -114.405985 where: bonds (distance) C4'-P energy: -16.719 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -34.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -335.011643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.011643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.011643 (E_RNA) where: Base-Base interactions energy: -226.236 where: short stacking energy: -90.453 Base-Backbone interact. energy: -0.166 local terms energy: -108.610030 where: bonds (distance) C4'-P energy: -17.299 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -14.902 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -316.179308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.179308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.179308 (E_RNA) where: Base-Base interactions energy: -221.043 where: short stacking energy: -94.638 Base-Backbone interact. energy: -0.091 local terms energy: -95.044972 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -23.917 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -11.190 tors. eta vs tors. theta energy: -22.239 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: 6, replica: 6 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -296.571730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.571730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.571730 (E_RNA) where: Base-Base interactions energy: -198.483 where: short stacking energy: -93.616 Base-Backbone interact. energy: -1.205 local terms energy: -96.883425 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -17.264 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -27.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -315.940393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.940393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.940393 (E_RNA) where: Base-Base interactions energy: -220.119 where: short stacking energy: -98.672 Base-Backbone interact. energy: -0.100 local terms energy: -95.721216 where: bonds (distance) C4'-P energy: -13.698 bonds (distance) P-C4' energy: -20.163 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -6.518 tors. eta vs tors. theta energy: -30.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -130.457606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.457606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.457606 (E_RNA) where: Base-Base interactions energy: -51.262 where: short stacking energy: -48.843 Base-Backbone interact. energy: -1.085 local terms energy: -78.110226 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -19.250 flat angles P-C4'-P energy: -12.664 tors. eta vs tors. theta energy: -1.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -207.933565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.933565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.933565 (E_RNA) where: Base-Base interactions energy: -130.049 where: short stacking energy: -51.769 Base-Backbone interact. energy: 0.108 local terms energy: -77.992432 where: bonds (distance) C4'-P energy: -12.743 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -13.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -113.405907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.405907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.405907 (E_RNA) where: Base-Base interactions energy: -40.516 where: short stacking energy: -39.591 Base-Backbone interact. energy: -0.683 local terms energy: -72.207013 where: bonds (distance) C4'-P energy: -18.715 bonds (distance) P-C4' energy: -22.006 flat angles C4'-P-C4' energy: -18.580 flat angles P-C4'-P energy: -9.446 tors. eta vs tors. theta energy: -3.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -390.334017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.334017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.334017 (E_RNA) where: Base-Base interactions energy: -264.264 where: short stacking energy: -120.456 Base-Backbone interact. energy: -0.037 local terms energy: -126.033493 where: bonds (distance) C4'-P energy: -21.291 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -38.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -363.830025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.830025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.830025 (E_RNA) where: Base-Base interactions energy: -240.249 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.180 local terms energy: -123.400824 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -33.562 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: 5 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -345.776567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.776567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.776567 (E_RNA) where: Base-Base interactions energy: -236.499 where: short stacking energy: -99.112 Base-Backbone interact. energy: -0.432 local terms energy: -108.845609 where: bonds (distance) C4'-P energy: -16.581 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -31.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -354.528860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.528860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.528860 (E_RNA) where: Base-Base interactions energy: -237.562 where: short stacking energy: -108.061 Base-Backbone interact. energy: -0.283 local terms energy: -116.683647 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -24.489 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -31.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -303.449919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.449919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.449919 (E_RNA) where: Base-Base interactions energy: -201.322 where: short stacking energy: -87.188 Base-Backbone interact. energy: -0.367 local terms energy: -101.760819 where: bonds (distance) C4'-P energy: -19.288 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -13.999 tors. eta vs tors. theta energy: -22.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -321.214866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.214866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.214866 (E_RNA) where: Base-Base interactions energy: -221.221 where: short stacking energy: -89.113 Base-Backbone interact. energy: -0.416 local terms energy: -99.578380 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -18.543 flat angles C4'-P-C4' energy: -23.927 flat angles P-C4'-P energy: -9.126 tors. eta vs tors. theta energy: -23.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -305.554266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.554266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.554266 (E_RNA) where: Base-Base interactions energy: -199.187 where: short stacking energy: -95.467 Base-Backbone interact. energy: 1.732 local terms energy: -108.099809 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -16.947 flat angles C4'-P-C4' energy: -25.773 flat angles P-C4'-P energy: -14.617 tors. eta vs tors. theta energy: -28.672 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: 8 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -128.550693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.550693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.550693 (E_RNA) where: Base-Base interactions energy: -45.607 where: short stacking energy: -42.649 Base-Backbone interact. energy: -0.076 local terms energy: -82.867241 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -16.385 tors. eta vs tors. theta energy: -8.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -210.818247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.818247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.818247 (E_RNA) where: Base-Base interactions energy: -129.975 where: short stacking energy: -66.168 Base-Backbone interact. energy: 0.229 local terms energy: -81.072813 where: bonds (distance) C4'-P energy: -16.175 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -20.907 flat angles P-C4'-P energy: -10.988 tors. eta vs tors. theta energy: -10.748 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: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -107.612288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.612288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.612288 (E_RNA) where: Base-Base interactions energy: -36.306 where: short stacking energy: -25.450 Base-Backbone interact. energy: -0.450 local terms energy: -70.856630 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -16.564 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -11.434 tors. eta vs tors. theta energy: -0.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -392.904923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.904923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.904923 (E_RNA) where: Base-Base interactions energy: -261.934 where: short stacking energy: -112.990 Base-Backbone interact. energy: -0.062 local terms energy: -130.908804 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -22.927 flat angles C4'-P-C4' energy: -26.000 flat angles P-C4'-P energy: -20.638 tors. eta vs tors. theta energy: -38.223 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: 119 Temperature: 0.950000 Total energy: -374.137168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.137168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.137168 (E_RNA) where: Base-Base interactions energy: -248.015 where: short stacking energy: -112.254 Base-Backbone interact. energy: -0.703 local terms energy: -125.419541 where: bonds (distance) C4'-P energy: -21.675 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -34.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -338.853038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.853038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.853038 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -98.843 Base-Backbone interact. energy: -0.717 local terms energy: -104.289703 where: bonds (distance) C4'-P energy: -18.334 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -21.485 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -27.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -361.203966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.203966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.203966 (E_RNA) where: Base-Base interactions energy: -242.924 where: short stacking energy: -110.914 Base-Backbone interact. energy: -0.009 local terms energy: -118.271378 where: bonds (distance) C4'-P energy: -15.320 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -35.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -308.942872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.942872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.942872 (E_RNA) where: Base-Base interactions energy: -213.023 where: short stacking energy: -88.629 Base-Backbone interact. energy: -0.060 local terms energy: -95.859691 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -17.462 flat angles C4'-P-C4' energy: -17.722 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -23.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -314.124448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.124448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.124448 (E_RNA) where: Base-Base interactions energy: -210.124 where: short stacking energy: -90.796 Base-Backbone interact. energy: -0.376 local terms energy: -103.624811 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -22.056 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -17.066 tors. eta vs tors. theta energy: -23.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -307.397354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.397354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.397354 (E_RNA) where: Base-Base interactions energy: -216.806 where: short stacking energy: -94.367 Base-Backbone interact. energy: -0.166 local terms energy: -90.424744 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -19.972 flat angles P-C4'-P energy: -12.396 tors. eta vs tors. theta energy: -20.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -225.079895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.079895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.079895 (E_RNA) where: Base-Base interactions energy: -139.655 where: short stacking energy: -71.302 Base-Backbone interact. energy: 0.087 local terms energy: -85.511854 where: bonds (distance) C4'-P energy: -17.133 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -16.614 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -18.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -109.618715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.618715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.618715 (E_RNA) where: Base-Base interactions energy: -33.681 where: short stacking energy: -30.511 Base-Backbone interact. energy: -0.279 local terms energy: -75.659269 where: bonds (distance) C4'-P energy: -14.668 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -16.033 flat angles P-C4'-P energy: -17.189 tors. eta vs tors. theta energy: -2.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -112.820017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.820017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.820017 (E_RNA) where: Base-Base interactions energy: -51.794 where: short stacking energy: -23.156 Base-Backbone interact. energy: -0.657 local terms energy: -60.369623 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -12.956 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: 1, replica: 10 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -389.380781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.380781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.380781 (E_RNA) where: Base-Base interactions energy: -269.082 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.414 local terms energy: -119.884862 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -388.582300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.582300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.582300 (E_RNA) where: Base-Base interactions energy: -259.769 where: short stacking energy: -121.033 Base-Backbone interact. energy: -0.500 local terms energy: -128.313308 where: bonds (distance) C4'-P energy: -18.799 bonds (distance) P-C4' energy: -26.480 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -371.388202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.388202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.388202 (E_RNA) where: Base-Base interactions energy: -248.128 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.059 local terms energy: -123.201876 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -36.914 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: 120 Temperature: 1.050000 Total energy: -331.315757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.315757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.315757 (E_RNA) where: Base-Base interactions energy: -232.097 where: short stacking energy: -91.675 Base-Backbone interact. energy: 2.559 local terms energy: -101.777696 where: bonds (distance) C4'-P energy: -16.481 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -26.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -316.278780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.278780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.278780 (E_RNA) where: Base-Base interactions energy: -206.406 where: short stacking energy: -99.335 Base-Backbone interact. energy: -0.008 local terms energy: -109.865058 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -29.640 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: 6 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -286.305929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.305929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.305929 (E_RNA) where: Base-Base interactions energy: -186.003 where: short stacking energy: -83.343 Base-Backbone interact. energy: -1.150 local terms energy: -99.153030 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -15.107 flat angles P-C4'-P energy: -11.994 tors. eta vs tors. theta energy: -20.938 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: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -315.697318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.697318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.697318 (E_RNA) where: Base-Base interactions energy: -215.276 where: short stacking energy: -88.613 Base-Backbone interact. energy: -0.172 local terms energy: -100.249130 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -13.324 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: 8, replica: 9 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -207.623093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.623093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.623093 (E_RNA) where: Base-Base interactions energy: -124.549 where: short stacking energy: -61.039 Base-Backbone interact. energy: -0.251 local terms energy: -82.823163 where: bonds (distance) C4'-P energy: -15.085 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -15.226 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -11.419 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: 9, replica: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -124.853947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.853947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.853947 (E_RNA) where: Base-Base interactions energy: -43.342 where: short stacking energy: -37.303 Base-Backbone interact. energy: -0.387 local terms energy: -81.124770 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -15.680 flat angles P-C4'-P energy: -16.845 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: 10, replica: 8 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -112.978970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.978970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.978970 (E_RNA) where: Base-Base interactions energy: -39.031 where: short stacking energy: -36.545 Base-Backbone interact. energy: -0.144 local terms energy: -73.804852 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -14.015 flat angles P-C4'-P energy: -8.038 tors. eta vs tors. theta energy: -8.928 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: 10 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -394.991524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991524 (E_RNA) where: Base-Base interactions energy: -267.368 where: short stacking energy: -122.147 Base-Backbone interact. energy: -0.161 local terms energy: -127.462930 where: bonds (distance) C4'-P energy: -22.586 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -17.389 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: 2, replica: 3 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -390.212338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.212338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.212338 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -120.256 Base-Backbone interact. energy: -0.009 local terms energy: -125.255511 where: bonds (distance) C4'-P energy: -22.301 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -25.556 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -36.865 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: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -372.766563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.766563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.766563 (E_RNA) where: Base-Base interactions energy: -251.444 where: short stacking energy: -107.855 Base-Backbone interact. energy: 0.138 local terms energy: -121.460669 where: bonds (distance) C4'-P energy: -21.289 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -27.407 flat angles P-C4'-P energy: -16.950 tors. eta vs tors. theta energy: -33.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -336.425107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.425107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.425107 (E_RNA) where: Base-Base interactions energy: -220.656 where: short stacking energy: -102.134 Base-Backbone interact. energy: -0.962 local terms energy: -114.806541 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -21.831 flat angles C4'-P-C4' energy: -23.603 flat angles P-C4'-P energy: -15.998 tors. eta vs tors. theta energy: -29.678 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: 5 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -334.507383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.507383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.507383 (E_RNA) where: Base-Base interactions energy: -221.698 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.211 local terms energy: -112.597785 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -15.044 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -327.120197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.120197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.120197 (E_RNA) where: Base-Base interactions energy: -228.172 where: short stacking energy: -91.050 Base-Backbone interact. energy: -0.399 local terms energy: -98.548760 where: bonds (distance) C4'-P energy: -21.539 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -20.078 flat angles P-C4'-P energy: -12.894 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: 7, replica: 6 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -247.861955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.861955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.861955 (E_RNA) where: Base-Base interactions energy: -161.560 where: short stacking energy: -69.658 Base-Backbone interact. energy: 0.647 local terms energy: -86.948670 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -13.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -264.911883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.911883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.911883 (E_RNA) where: Base-Base interactions energy: -172.286 where: short stacking energy: -79.052 Base-Backbone interact. energy: -0.365 local terms energy: -92.260458 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -21.837 flat angles C4'-P-C4' energy: -17.409 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -21.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -113.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.163240 (E_RNA) where: Base-Base interactions energy: -35.536 where: short stacking energy: -33.063 Base-Backbone interact. energy: 1.254 local terms energy: -78.881126 where: bonds (distance) C4'-P energy: -18.550 bonds (distance) P-C4' energy: -19.122 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -3.632 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: 10, replica: 8 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -121.650903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.650903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.650903 (E_RNA) where: Base-Base interactions energy: -57.193 where: short stacking energy: -42.184 Base-Backbone interact. energy: -0.333 local terms energy: -64.124673 where: bonds (distance) C4'-P energy: -22.810 bonds (distance) P-C4' energy: -18.139 flat angles C4'-P-C4' energy: -7.289 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -6.001 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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -399.143514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.143514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.143514 (E_RNA) where: Base-Base interactions energy: -269.258 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.000 local terms energy: -129.884811 where: bonds (distance) C4'-P energy: -22.964 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -25.376 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -36.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -388.186441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.186441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.186441 (E_RNA) where: Base-Base interactions energy: -267.617 where: short stacking energy: -124.426 Base-Backbone interact. energy: -0.007 local terms energy: -120.562049 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -34.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -386.277833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.277833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.277833 (E_RNA) where: Base-Base interactions energy: -262.199 where: short stacking energy: -117.592 Base-Backbone interact. energy: -0.013 local terms energy: -124.065831 where: bonds (distance) C4'-P energy: -24.370 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -321.364381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.364381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.364381 (E_RNA) where: Base-Base interactions energy: -213.237 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.092 local terms energy: -108.035089 where: bonds (distance) C4'-P energy: -14.108 bonds (distance) P-C4' energy: -20.832 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -16.493 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -332.968539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.968539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.968539 (E_RNA) where: Base-Base interactions energy: -216.951 where: short stacking energy: -95.083 Base-Backbone interact. energy: -0.574 local terms energy: -115.443270 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -22.366 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -14.765 tors. eta vs tors. theta energy: -31.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -309.642507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.642507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.642507 (E_RNA) where: Base-Base interactions energy: -208.488 where: short stacking energy: -95.295 Base-Backbone interact. energy: -0.029 local terms energy: -101.125983 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -19.669 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -27.120 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: 9 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -281.750279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.750279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.750279 (E_RNA) where: Base-Base interactions energy: -181.116 where: short stacking energy: -77.662 Base-Backbone interact. energy: 0.421 local terms energy: -101.055446 where: bonds (distance) C4'-P energy: -14.688 bonds (distance) P-C4' energy: -23.027 flat angles C4'-P-C4' energy: -25.265 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -21.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -242.932317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.932317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.932317 (E_RNA) where: Base-Base interactions energy: -146.303 where: short stacking energy: -75.379 Base-Backbone interact. energy: -0.835 local terms energy: -95.794216 where: bonds (distance) C4'-P energy: -22.889 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -17.254 flat angles P-C4'-P energy: -15.014 tors. eta vs tors. theta energy: -21.832 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: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -121.871069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.871069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.871069 (E_RNA) where: Base-Base interactions energy: -44.593 where: short stacking energy: -37.171 Base-Backbone interact. energy: 2.020 local terms energy: -79.297602 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -20.871 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -5.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -118.697577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.697577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.697577 (E_RNA) where: Base-Base interactions energy: -53.624 where: short stacking energy: -36.472 Base-Backbone interact. energy: -0.612 local terms energy: -64.461581 where: bonds (distance) C4'-P energy: -11.640 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -13.604 tors. eta vs tors. theta energy: -0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -387.549758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.549758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.549758 (E_RNA) where: Base-Base interactions energy: -270.278 where: short stacking energy: -126.133 Base-Backbone interact. energy: -1.369 local terms energy: -115.902355 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -17.087 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -34.670 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: 123 Temperature: 0.950000 Total energy: -375.605288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.605288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.605288 (E_RNA) where: Base-Base interactions energy: -259.735 where: short stacking energy: -120.743 Base-Backbone interact. energy: -0.499 local terms energy: -115.371835 where: bonds (distance) C4'-P energy: -22.677 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -367.511255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.511255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.511255 (E_RNA) where: Base-Base interactions energy: -250.668 where: short stacking energy: -111.113 Base-Backbone interact. energy: -0.426 local terms energy: -116.417271 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -32.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -350.422303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.422303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.422303 (E_RNA) where: Base-Base interactions energy: -225.446 where: short stacking energy: -97.207 Base-Backbone interact. energy: -1.900 local terms energy: -123.075852 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -320.752893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.752893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.752893 (E_RNA) where: Base-Base interactions energy: -208.459 where: short stacking energy: -96.707 Base-Backbone interact. energy: -0.009 local terms energy: -112.284864 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -18.410 tors. eta vs tors. theta energy: -30.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -311.125339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.125339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.125339 (E_RNA) where: Base-Base interactions energy: -207.883 where: short stacking energy: -85.603 Base-Backbone interact. energy: -1.626 local terms energy: -101.615845 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -26.666 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -275.114300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.114300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.114300 (E_RNA) where: Base-Base interactions energy: -181.674 where: short stacking energy: -82.331 Base-Backbone interact. energy: -0.245 local terms energy: -93.195497 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -19.887 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -19.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -226.353751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.353751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.353751 (E_RNA) where: Base-Base interactions energy: -132.909 where: short stacking energy: -59.925 Base-Backbone interact. energy: -0.257 local terms energy: -93.187929 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -19.620 flat angles C4'-P-C4' energy: -24.097 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -9.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -112.317573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.317573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.317573 (E_RNA) where: Base-Base interactions energy: -43.923 where: short stacking energy: -41.778 Base-Backbone interact. energy: 0.201 local terms energy: -68.595512 where: bonds (distance) C4'-P energy: -14.654 bonds (distance) P-C4' energy: -13.839 flat angles C4'-P-C4' energy: -17.000 flat angles P-C4'-P energy: -17.731 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: 8 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -126.387099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.387099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.387099 (E_RNA) where: Base-Base interactions energy: -49.218 where: short stacking energy: -49.218 Base-Backbone interact. energy: -0.146 local terms energy: -77.022876 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -21.074 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -6.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -390.462185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.462185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.462185 (E_RNA) where: Base-Base interactions energy: -269.691 where: short stacking energy: -113.809 Base-Backbone interact. energy: -0.257 local terms energy: -120.513949 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -384.237927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.237927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.237927 (E_RNA) where: Base-Base interactions energy: -253.386 where: short stacking energy: -116.679 Base-Backbone interact. energy: -0.442 local terms energy: -130.409999 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -21.637 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: 3, replica: 10 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -391.983474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.983474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.983474 (E_RNA) where: Base-Base interactions energy: -271.580 where: short stacking energy: -122.960 Base-Backbone interact. energy: -0.002 local terms energy: -120.402059 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -23.954 flat angles P-C4'-P energy: -19.531 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: 4, replica: 4 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -341.869642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.869642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.869642 (E_RNA) where: Base-Base interactions energy: -234.058 where: short stacking energy: -96.237 Base-Backbone interact. energy: -0.005 local terms energy: -107.805789 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -9.535 tors. eta vs tors. theta energy: -28.811 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: 7 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -324.646673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.646673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.646673 (E_RNA) where: Base-Base interactions energy: -205.747 where: short stacking energy: -93.319 Base-Backbone interact. energy: -2.094 local terms energy: -116.805637 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -22.100 flat angles C4'-P-C4' energy: -27.884 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -28.990 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: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -321.777785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.777785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.777785 (E_RNA) where: Base-Base interactions energy: -218.945 where: short stacking energy: -79.765 Base-Backbone interact. energy: -0.505 local terms energy: -102.327227 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -9.863 tors. eta vs tors. theta energy: -23.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -259.557134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.557134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.557134 (E_RNA) where: Base-Base interactions energy: -160.279 where: short stacking energy: -82.248 Base-Backbone interact. energy: -0.107 local terms energy: -99.170795 where: bonds (distance) C4'-P energy: -20.233 bonds (distance) P-C4' energy: -22.237 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -23.153 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: 8, replica: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -223.057457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.057457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.057457 (E_RNA) where: Base-Base interactions energy: -145.503 where: short stacking energy: -71.348 Base-Backbone interact. energy: -0.213 local terms energy: -77.341705 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -17.428 flat angles P-C4'-P energy: -9.071 tors. eta vs tors. theta energy: -12.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -107.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.372939 (E_RNA) where: Base-Base interactions energy: -52.787 where: short stacking energy: -52.787 Base-Backbone interact. energy: 0.049 local terms energy: -54.635320 where: bonds (distance) C4'-P energy: -8.587 bonds (distance) P-C4' energy: -14.004 flat angles C4'-P-C4' energy: -19.059 flat angles P-C4'-P energy: -7.402 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -98.000600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.000600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.000600 (E_RNA) where: Base-Base interactions energy: -23.323 where: short stacking energy: -21.998 Base-Backbone interact. energy: -0.060 local terms energy: -74.617294 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -12.596 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -376.452666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452666 (E_RNA) where: Base-Base interactions energy: -251.876 where: short stacking energy: -116.079 Base-Backbone interact. energy: -0.091 local terms energy: -124.485351 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -25.234 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -32.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -391.437495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.437495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.437495 (E_RNA) where: Base-Base interactions energy: -262.085 where: short stacking energy: -118.397 Base-Backbone interact. energy: -0.001 local terms energy: -129.351603 where: bonds (distance) C4'-P energy: -23.691 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -370.581673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.581673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.581673 (E_RNA) where: Base-Base interactions energy: -247.110 where: short stacking energy: -112.121 Base-Backbone interact. energy: -0.552 local terms energy: -122.919647 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.236 flat angles P-C4'-P energy: -13.831 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: 4, replica: 7 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -347.677279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.677279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.677279 (E_RNA) where: Base-Base interactions energy: -240.952 where: short stacking energy: -111.701 Base-Backbone interact. energy: -0.046 local terms energy: -106.679206 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -12.903 flat angles C4'-P-C4' energy: -21.613 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -33.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -332.148611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.148611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.148611 (E_RNA) where: Base-Base interactions energy: -224.070 where: short stacking energy: -92.388 Base-Backbone interact. energy: -0.102 local terms energy: -107.976751 where: bonds (distance) C4'-P energy: -15.394 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -24.159 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: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -301.768054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.768054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.768054 (E_RNA) where: Base-Base interactions energy: -208.440 where: short stacking energy: -92.392 Base-Backbone interact. energy: -1.559 local terms energy: -91.768946 where: bonds (distance) C4'-P energy: -13.225 bonds (distance) P-C4' energy: -18.567 flat angles C4'-P-C4' energy: -17.861 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -262.176757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.176757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.176757 (E_RNA) where: Base-Base interactions energy: -165.020 where: short stacking energy: -85.776 Base-Backbone interact. energy: -0.101 local terms energy: -97.055079 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -19.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -265.598587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.598587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.598587 (E_RNA) where: Base-Base interactions energy: -172.712 where: short stacking energy: -84.068 Base-Backbone interact. energy: -0.377 local terms energy: -92.509140 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -19.696 flat angles C4'-P-C4' energy: -21.622 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -22.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -119.410299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.410299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.410299 (E_RNA) where: Base-Base interactions energy: -43.404 where: short stacking energy: -32.189 Base-Backbone interact. energy: -0.199 local terms energy: -75.807063 where: bonds (distance) C4'-P energy: -16.809 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -20.711 flat angles P-C4'-P energy: -9.449 tors. eta vs tors. theta energy: -4.157 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: 10, replica: 8 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -110.415731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.415731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.415731 (E_RNA) where: Base-Base interactions energy: -40.051 where: short stacking energy: -32.698 Base-Backbone interact. energy: -0.978 local terms energy: -69.387212 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -15.300 flat angles P-C4'-P energy: -12.501 tors. eta vs tors. theta energy: 2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -382.166286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.166286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.166286 (E_RNA) where: Base-Base interactions energy: -261.553 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.406 local terms energy: -120.207129 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -21.679 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: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -375.849295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.849295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.849295 (E_RNA) where: Base-Base interactions energy: -251.816 where: short stacking energy: -109.892 Base-Backbone interact. energy: -0.137 local terms energy: -123.896193 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -22.513 flat angles C4'-P-C4' energy: -24.300 flat angles P-C4'-P energy: -20.359 tors. eta vs tors. theta energy: -32.336 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: 3, replica: 7 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -387.605695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.605695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.605695 (E_RNA) where: Base-Base interactions energy: -264.619 where: short stacking energy: -122.535 Base-Backbone interact. energy: -0.722 local terms energy: -122.264585 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -40.345 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: 3 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -375.303271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303271 (E_RNA) where: Base-Base interactions energy: -245.763 where: short stacking energy: -111.388 Base-Backbone interact. energy: -0.256 local terms energy: -129.284020 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -22.102 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -333.723513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.723513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.723513 (E_RNA) where: Base-Base interactions energy: -225.060 where: short stacking energy: -99.740 Base-Backbone interact. energy: -0.012 local terms energy: -108.651781 where: bonds (distance) C4'-P energy: -18.807 bonds (distance) P-C4' energy: -17.112 flat angles C4'-P-C4' energy: -24.939 flat angles P-C4'-P energy: -16.548 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -307.685552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.685552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.685552 (E_RNA) where: Base-Base interactions energy: -207.613 where: short stacking energy: -93.013 Base-Backbone interact. energy: -0.070 local terms energy: -100.002773 where: bonds (distance) C4'-P energy: -18.528 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -10.500 tors. eta vs tors. theta energy: -25.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -301.167070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.167070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.167070 (E_RNA) where: Base-Base interactions energy: -201.221 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.118 local terms energy: -99.827850 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -265.372623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.372623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.372623 (E_RNA) where: Base-Base interactions energy: -173.273 where: short stacking energy: -77.727 Base-Backbone interact. energy: -0.163 local terms energy: -91.935957 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -22.413 flat angles P-C4'-P energy: -14.901 tors. eta vs tors. theta energy: -20.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -122.640836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.640836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.640836 (E_RNA) where: Base-Base interactions energy: -59.820 where: short stacking energy: -27.424 Base-Backbone interact. energy: -0.037 local terms energy: -62.783978 where: bonds (distance) C4'-P energy: -16.137 bonds (distance) P-C4' energy: -18.054 flat angles C4'-P-C4' energy: -19.770 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: 2.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -103.312911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.312911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.312911 (E_RNA) where: Base-Base interactions energy: -32.586 where: short stacking energy: -14.946 Base-Backbone interact. energy: -0.043 local terms energy: -70.684100 where: bonds (distance) C4'-P energy: -18.173 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.821 tors. eta vs tors. theta energy: 6.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -404.263856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.263856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.263856 (E_RNA) where: Base-Base interactions energy: -272.954 where: short stacking energy: -126.613 Base-Backbone interact. energy: -0.219 local terms energy: -131.091345 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -385.575840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.575840 (E_RNA) where: Base-Base interactions energy: -258.017 where: short stacking energy: -117.355 Base-Backbone interact. energy: -0.447 local terms energy: -127.111770 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -26.311 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -383.446475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.446475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.446475 (E_RNA) where: Base-Base interactions energy: -254.642 where: short stacking energy: -115.568 Base-Backbone interact. energy: -0.019 local terms energy: -128.785494 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -16.019 tors. eta vs tors. theta energy: -38.904 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: 4, replica: 3 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -366.478632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.478632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.478632 (E_RNA) where: Base-Base interactions energy: -252.063 where: short stacking energy: -106.229 Base-Backbone interact. energy: -0.597 local terms energy: -113.818251 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -22.065 flat angles C4'-P-C4' energy: -20.968 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -34.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -338.344719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.344719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.344719 (E_RNA) where: Base-Base interactions energy: -227.400 where: short stacking energy: -97.664 Base-Backbone interact. energy: -2.487 local terms energy: -108.458003 where: bonds (distance) C4'-P energy: -16.550 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -22.440 flat angles P-C4'-P energy: -15.326 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -311.968636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.968636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.968636 (E_RNA) where: Base-Base interactions energy: -213.396 where: short stacking energy: -88.682 Base-Backbone interact. energy: 0.253 local terms energy: -98.825063 where: bonds (distance) C4'-P energy: -13.611 bonds (distance) P-C4' energy: -24.275 flat angles C4'-P-C4' energy: -18.164 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -25.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -300.166720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.166720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.166720 (E_RNA) where: Base-Base interactions energy: -203.414 where: short stacking energy: -81.305 Base-Backbone interact. energy: -0.299 local terms energy: -96.453894 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.464 flat angles C4'-P-C4' energy: -17.805 flat angles P-C4'-P energy: -13.677 tors. eta vs tors. theta energy: -24.179 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: 127 Temperature: 1.250000 Total energy: -113.218322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.218322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.218322 (E_RNA) where: Base-Base interactions energy: -40.281 where: short stacking energy: -25.602 Base-Backbone interact. energy: 0.115 local terms energy: -73.052606 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -19.804 flat angles P-C4'-P energy: -7.334 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: 9, replica: 9 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -257.278976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.278976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.278976 (E_RNA) where: Base-Base interactions energy: -162.400 where: short stacking energy: -72.707 Base-Backbone interact. energy: -0.982 local terms energy: -93.896230 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -16.217 flat angles C4'-P-C4' energy: -18.803 flat angles P-C4'-P energy: -19.863 tors. eta vs tors. theta energy: -20.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -119.930027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.930027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.930027 (E_RNA) where: Base-Base interactions energy: -43.013 where: short stacking energy: -28.773 Base-Backbone interact. energy: 0.546 local terms energy: -77.463392 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -14.203 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -2.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -400.328591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.328591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.328591 (E_RNA) where: Base-Base interactions energy: -265.984 where: short stacking energy: -120.690 Base-Backbone interact. energy: -1.827 local terms energy: -132.517753 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -39.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -384.011637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.011637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.011637 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -119.035 Base-Backbone interact. energy: 0.918 local terms energy: -121.352253 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -18.954 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -37.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -367.700914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.700914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.700914 (E_RNA) where: Base-Base interactions energy: -246.878 where: short stacking energy: -113.315 Base-Backbone interact. energy: -0.683 local terms energy: -120.140276 where: bonds (distance) C4'-P energy: -19.971 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -20.156 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -361.489439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.489439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.489439 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -100.736 Base-Backbone interact. energy: -0.635 local terms energy: -120.699278 where: bonds (distance) C4'-P energy: -25.028 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -31.490 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: 5 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -335.765331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.765331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.765331 (E_RNA) where: Base-Base interactions energy: -230.627 where: short stacking energy: -100.400 Base-Backbone interact. energy: -0.059 local terms energy: -105.079822 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -14.396 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: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -322.663010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.663010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.663010 (E_RNA) where: Base-Base interactions energy: -220.446 where: short stacking energy: -92.159 Base-Backbone interact. energy: -0.322 local terms energy: -101.894993 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -11.067 tors. eta vs tors. theta energy: -22.332 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: 6 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -311.459836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.459836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.459836 (E_RNA) where: Base-Base interactions energy: -207.625 where: short stacking energy: -87.176 Base-Backbone interact. energy: 0.107 local terms energy: -103.942605 where: bonds (distance) C4'-P energy: -20.379 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -26.906 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -119.816370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.816370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.816370 (E_RNA) where: Base-Base interactions energy: -38.978 where: short stacking energy: -38.400 Base-Backbone interact. energy: -0.149 local terms energy: -80.689515 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -21.801 flat angles C4'-P-C4' energy: -21.605 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -114.956214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.956214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.956214 (E_RNA) where: Base-Base interactions energy: -35.396 where: short stacking energy: -29.837 Base-Backbone interact. energy: 0.908 local terms energy: -80.467792 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -19.260 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -238.666728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.666728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.666728 (E_RNA) where: Base-Base interactions energy: -135.848 where: short stacking energy: -62.317 Base-Backbone interact. energy: -0.241 local terms energy: -102.578019 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -19.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -390.528842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.528842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.528842 (E_RNA) where: Base-Base interactions energy: -265.061 where: short stacking energy: -121.619 Base-Backbone interact. energy: -0.534 local terms energy: -124.933196 where: bonds (distance) C4'-P energy: -17.932 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -386.516572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.516572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.516572 (E_RNA) where: Base-Base interactions energy: -262.202 where: short stacking energy: -116.171 Base-Backbone interact. energy: -0.622 local terms energy: -123.692314 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -22.008 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: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -372.096583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.096583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.096583 (E_RNA) where: Base-Base interactions energy: -252.782 where: short stacking energy: -108.441 Base-Backbone interact. energy: -0.740 local terms energy: -118.573616 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -20.463 flat angles C4'-P-C4' energy: -27.546 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -32.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -377.682789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682789 (E_RNA) where: Base-Base interactions energy: -254.108 where: short stacking energy: -116.896 Base-Backbone interact. energy: -0.024 local terms energy: -123.550718 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -24.204 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -33.865 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: 5, replica: 5 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -322.941707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.941707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.941707 (E_RNA) where: Base-Base interactions energy: -223.982 where: short stacking energy: -85.895 Base-Backbone interact. energy: -0.431 local terms energy: -98.528373 where: bonds (distance) C4'-P energy: -23.954 bonds (distance) P-C4' energy: -21.637 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -11.560 tors. eta vs tors. theta energy: -18.949 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: 6 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -320.438644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.438644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.438644 (E_RNA) where: Base-Base interactions energy: -216.480 where: short stacking energy: -90.258 Base-Backbone interact. energy: -0.245 local terms energy: -103.714259 where: bonds (distance) C4'-P energy: -16.679 bonds (distance) P-C4' energy: -19.600 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -28.511 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: 4 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -312.373347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.373347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.373347 (E_RNA) where: Base-Base interactions energy: -220.251 where: short stacking energy: -85.883 Base-Backbone interact. energy: -0.748 local terms energy: -91.373851 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -15.555 flat angles C4'-P-C4' energy: -19.911 flat angles P-C4'-P energy: -12.791 tors. eta vs tors. theta energy: -24.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -180.011207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.011207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.011207 (E_RNA) where: Base-Base interactions energy: -109.331 where: short stacking energy: -51.145 Base-Backbone interact. energy: -0.306 local terms energy: -70.373959 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -18.468 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -8.053 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -113.372611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.372611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.372611 (E_RNA) where: Base-Base interactions energy: -40.203 where: short stacking energy: -38.060 Base-Backbone interact. energy: -0.371 local terms energy: -72.798533 where: bonds (distance) C4'-P energy: -18.128 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -16.870 flat angles P-C4'-P energy: -13.269 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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -242.836681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.836681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.836681 (E_RNA) where: Base-Base interactions energy: -143.750 where: short stacking energy: -73.489 Base-Backbone interact. energy: -0.207 local terms energy: -98.880050 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -22.227 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -23.995 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: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -396.540549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.540549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.540549 (E_RNA) where: Base-Base interactions energy: -265.566 where: short stacking energy: -119.031 Base-Backbone interact. energy: -0.591 local terms energy: -130.383780 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -24.846 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -36.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -379.981399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.981399 (E_RNA) where: Base-Base interactions energy: -261.226 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.161 local terms energy: -118.594022 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.518 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -33.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -372.938562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.938562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.938562 (E_RNA) where: Base-Base interactions energy: -254.685 where: short stacking energy: -114.288 Base-Backbone interact. energy: -0.316 local terms energy: -117.937689 where: bonds (distance) C4'-P energy: -18.544 bonds (distance) P-C4' energy: -19.579 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -18.304 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: 4, replica: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -369.084066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.084066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.084066 (E_RNA) where: Base-Base interactions energy: -252.458 where: short stacking energy: -110.216 Base-Backbone interact. energy: -0.016 local terms energy: -116.609890 where: bonds (distance) C4'-P energy: -15.564 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -33.808 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: 130 Temperature: 1.100000 Total energy: -308.696548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.696548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.696548 (E_RNA) where: Base-Base interactions energy: -209.139 where: short stacking energy: -88.255 Base-Backbone interact. energy: -0.041 local terms energy: -99.516745 where: bonds (distance) C4'-P energy: -16.107 bonds (distance) P-C4' energy: -20.772 flat angles C4'-P-C4' energy: -21.869 flat angles P-C4'-P energy: -18.224 tors. eta vs tors. theta energy: -22.544 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: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -325.823296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.823296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.823296 (E_RNA) where: Base-Base interactions energy: -222.008 where: short stacking energy: -84.626 Base-Backbone interact. energy: -0.192 local terms energy: -103.623442 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -15.046 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -26.927 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: 4 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -291.061122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.061122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.061122 (E_RNA) where: Base-Base interactions energy: -193.680 where: short stacking energy: -80.225 Base-Backbone interact. energy: -0.494 local terms energy: -96.886747 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -8.913 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -192.238198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.238198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.238198 (E_RNA) where: Base-Base interactions energy: -103.757 where: short stacking energy: -54.171 Base-Backbone interact. energy: -0.294 local terms energy: -88.187664 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -18.097 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -16.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -254.605168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.605168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.605168 (E_RNA) where: Base-Base interactions energy: -176.225 where: short stacking energy: -75.906 Base-Backbone interact. energy: -0.074 local terms energy: -78.306688 where: bonds (distance) C4'-P energy: -6.854 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -20.899 flat angles P-C4'-P energy: -12.468 tors. eta vs tors. theta energy: -18.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -110.694265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.694265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.694265 (E_RNA) where: Base-Base interactions energy: -47.368 where: short stacking energy: -31.256 Base-Backbone interact. energy: 0.108 local terms energy: -63.433925 where: bonds (distance) C4'-P energy: -17.553 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -5.863 flat angles P-C4'-P energy: -17.033 tors. eta vs tors. theta energy: -3.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -394.870605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.870605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.870605 (E_RNA) where: Base-Base interactions energy: -269.730 where: short stacking energy: -126.384 Base-Backbone interact. energy: -0.078 local terms energy: -125.062066 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -36.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -398.547705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.547705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.547705 (E_RNA) where: Base-Base interactions energy: -276.997 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.623 local terms energy: -120.927348 where: bonds (distance) C4'-P energy: -19.360 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -16.032 tors. eta vs tors. theta energy: -36.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -382.774119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.774119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.774119 (E_RNA) where: Base-Base interactions energy: -254.239 where: short stacking energy: -116.333 Base-Backbone interact. energy: -0.062 local terms energy: -128.472996 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.176 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -36.072 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: 2 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -364.070549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.070549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.070549 (E_RNA) where: Base-Base interactions energy: -254.792 where: short stacking energy: -113.697 Base-Backbone interact. energy: -0.112 local terms energy: -109.166553 where: bonds (distance) C4'-P energy: -16.692 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -22.560 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -323.771334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.771334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.771334 (E_RNA) where: Base-Base interactions energy: -216.241 where: short stacking energy: -88.682 Base-Backbone interact. energy: -0.365 local terms energy: -107.165384 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -23.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -318.625722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.625722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.625722 (E_RNA) where: Base-Base interactions energy: -213.688 where: short stacking energy: -89.017 Base-Backbone interact. energy: -1.367 local terms energy: -103.570869 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -18.640 flat angles P-C4'-P energy: -15.748 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -307.668221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.668221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.668221 (E_RNA) where: Base-Base interactions energy: -211.482 where: short stacking energy: -89.760 Base-Backbone interact. energy: -0.136 local terms energy: -96.049700 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -21.907 flat angles C4'-P-C4' energy: -17.340 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -26.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -282.024174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.024174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.024174 (E_RNA) where: Base-Base interactions energy: -196.361 where: short stacking energy: -78.308 Base-Backbone interact. energy: 0.475 local terms energy: -86.138620 where: bonds (distance) C4'-P energy: -13.946 bonds (distance) P-C4' energy: -13.430 flat angles C4'-P-C4' energy: -18.238 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -23.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -171.907714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.907714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.907714 (E_RNA) where: Base-Base interactions energy: -102.576 where: short stacking energy: -56.259 Base-Backbone interact. energy: -0.319 local terms energy: -69.012710 where: bonds (distance) C4'-P energy: -13.386 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -9.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -105.641868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.641868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.641868 (E_RNA) where: Base-Base interactions energy: -48.275 where: short stacking energy: -45.501 Base-Backbone interact. energy: -0.616 local terms energy: -56.750398 where: bonds (distance) C4'-P energy: -9.365 bonds (distance) P-C4' energy: -10.702 flat angles C4'-P-C4' energy: -17.839 flat angles P-C4'-P energy: -14.041 tors. eta vs tors. theta energy: -4.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -388.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.358458 (E_RNA) where: Base-Base interactions energy: -256.413 where: short stacking energy: -115.326 Base-Backbone interact. energy: -0.027 local terms energy: -131.918695 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -36.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -378.868096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.868096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.868096 (E_RNA) where: Base-Base interactions energy: -250.532 where: short stacking energy: -117.499 Base-Backbone interact. energy: -1.334 local terms energy: -127.001483 where: bonds (distance) C4'-P energy: -25.162 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -36.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -383.814627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.814627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.814627 (E_RNA) where: Base-Base interactions energy: -262.366 where: short stacking energy: -119.756 Base-Backbone interact. energy: -0.001 local terms energy: -121.448091 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -25.495 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -36.452 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: 7 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -364.959093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.959093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.959093 (E_RNA) where: Base-Base interactions energy: -250.112 where: short stacking energy: -109.158 Base-Backbone interact. energy: -0.118 local terms energy: -114.729087 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -22.487 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -28.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -331.752399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.752399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.752399 (E_RNA) where: Base-Base interactions energy: -234.308 where: short stacking energy: -99.529 Base-Backbone interact. energy: -0.465 local terms energy: -96.979630 where: bonds (distance) C4'-P energy: -15.410 bonds (distance) P-C4' energy: -18.526 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -21.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -319.944224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.944224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.944224 (E_RNA) where: Base-Base interactions energy: -210.184 where: short stacking energy: -83.480 Base-Backbone interact. energy: 1.549 local terms energy: -111.309723 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -19.439 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -24.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -305.245080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.245080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.245080 (E_RNA) where: Base-Base interactions energy: -205.383 where: short stacking energy: -80.666 Base-Backbone interact. energy: -0.039 local terms energy: -99.822844 where: bonds (distance) C4'-P energy: -21.273 bonds (distance) P-C4' energy: -19.200 flat angles C4'-P-C4' energy: -21.991 flat angles P-C4'-P energy: -11.623 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: 8, replica: 9 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -278.379421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.379421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.379421 (E_RNA) where: Base-Base interactions energy: -190.245 where: short stacking energy: -72.154 Base-Backbone interact. energy: 0.497 local terms energy: -88.632208 where: bonds (distance) C4'-P energy: -16.479 bonds (distance) P-C4' energy: -19.407 flat angles C4'-P-C4' energy: -22.325 flat angles P-C4'-P energy: -17.290 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: 9, replica: 8 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -166.508216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.508216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.508216 (E_RNA) where: Base-Base interactions energy: -84.239 where: short stacking energy: -50.893 Base-Backbone interact. energy: -0.313 local terms energy: -81.956287 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -19.655 flat angles P-C4'-P energy: -6.636 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: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -111.951520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.951520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.951520 (E_RNA) where: Base-Base interactions energy: -42.607 where: short stacking energy: -30.212 Base-Backbone interact. energy: 0.022 local terms energy: -69.365987 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -14.264 flat angles P-C4'-P energy: -12.945 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -394.318192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.318192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.318192 (E_RNA) where: Base-Base interactions energy: -269.177 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.792 local terms energy: -124.349293 where: bonds (distance) C4'-P energy: -19.057 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -20.933 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: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -384.860155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.860155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.860155 (E_RNA) where: Base-Base interactions energy: -257.835 where: short stacking energy: -118.182 Base-Backbone interact. energy: -0.108 local terms energy: -126.916729 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -24.885 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -35.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -380.788865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.788865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.788865 (E_RNA) where: Base-Base interactions energy: -258.318 where: short stacking energy: -114.615 Base-Backbone interact. energy: -0.000 local terms energy: -122.471032 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -23.582 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -36.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -341.921468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.921468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.921468 (E_RNA) where: Base-Base interactions energy: -232.882 where: short stacking energy: -102.727 Base-Backbone interact. energy: -0.022 local terms energy: -109.017367 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -22.260 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -30.679 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -348.064424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.064424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.064424 (E_RNA) where: Base-Base interactions energy: -230.766 where: short stacking energy: -105.213 Base-Backbone interact. energy: -0.021 local terms energy: -117.277231 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -31.985 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: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -328.052516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.052516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.052516 (E_RNA) where: Base-Base interactions energy: -217.898 where: short stacking energy: -85.404 Base-Backbone interact. energy: -0.118 local terms energy: -110.037041 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.814 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -19.208 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: 7, replica: 4 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -287.278170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.278170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.278170 (E_RNA) where: Base-Base interactions energy: -199.790 where: short stacking energy: -80.293 Base-Backbone interact. energy: -1.237 local terms energy: -86.251318 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -19.022 flat angles C4'-P-C4' energy: -18.861 flat angles P-C4'-P energy: -10.929 tors. eta vs tors. theta energy: -17.416 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: 8, replica: 9 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -293.949449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.949449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.949449 (E_RNA) where: Base-Base interactions energy: -206.592 where: short stacking energy: -80.549 Base-Backbone interact. energy: -0.178 local terms energy: -87.179704 where: bonds (distance) C4'-P energy: -14.533 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -18.461 flat angles P-C4'-P energy: -11.233 tors. eta vs tors. theta energy: -19.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -169.584583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.584583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.584583 (E_RNA) where: Base-Base interactions energy: -92.408 where: short stacking energy: -51.124 Base-Backbone interact. energy: -0.221 local terms energy: -76.955264 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -9.782 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -13.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -110.396178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.396178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.396178 (E_RNA) where: Base-Base interactions energy: -35.708 where: short stacking energy: -34.390 Base-Backbone interact. energy: -0.684 local terms energy: -74.003866 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -9.921 tors. eta vs tors. theta energy: -3.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -402.133069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.133069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.133069 (E_RNA) where: Base-Base interactions energy: -274.428 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.056 local terms energy: -127.648543 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.773 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -37.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -380.122882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.122882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.122882 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -109.129 Base-Backbone interact. energy: -0.413 local terms energy: -120.925887 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -19.103 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -349.124345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.124345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.124345 (E_RNA) where: Base-Base interactions energy: -238.175 where: short stacking energy: -102.413 Base-Backbone interact. energy: -0.018 local terms energy: -110.931368 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -371.654649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.654649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.654649 (E_RNA) where: Base-Base interactions energy: -248.762 where: short stacking energy: -118.883 Base-Backbone interact. energy: -0.063 local terms energy: -122.830390 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.392 flat angles C4'-P-C4' energy: -26.830 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -35.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -338.645990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.645990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.645990 (E_RNA) where: Base-Base interactions energy: -231.698 where: short stacking energy: -97.320 Base-Backbone interact. energy: -0.286 local terms energy: -106.661676 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -25.645 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -32.538 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: 7 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -351.257989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.257989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.257989 (E_RNA) where: Base-Base interactions energy: -245.774 where: short stacking energy: -107.810 Base-Backbone interact. energy: -0.094 local terms energy: -105.390329 where: bonds (distance) C4'-P energy: -16.418 bonds (distance) P-C4' energy: -17.250 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -13.656 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -334.068090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.068090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.068090 (E_RNA) where: Base-Base interactions energy: -231.622 where: short stacking energy: -90.750 Base-Backbone interact. energy: -0.144 local terms energy: -102.302545 where: bonds (distance) C4'-P energy: -13.277 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -20.276 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -28.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -290.384814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.384814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.384814 (E_RNA) where: Base-Base interactions energy: -193.077 where: short stacking energy: -81.893 Base-Backbone interact. energy: -0.274 local terms energy: -97.033119 where: bonds (distance) C4'-P energy: -17.494 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.540 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: 9, replica: 8 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -140.949113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.949113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.949113 (E_RNA) where: Base-Base interactions energy: -73.369 where: short stacking energy: -38.723 Base-Backbone interact. energy: -1.054 local terms energy: -66.525480 where: bonds (distance) C4'-P energy: -11.939 bonds (distance) P-C4' energy: -23.222 flat angles C4'-P-C4' energy: -17.875 flat angles P-C4'-P energy: -12.246 tors. eta vs tors. theta energy: -1.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -123.893450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.893450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.893450 (E_RNA) where: Base-Base interactions energy: -47.983 where: short stacking energy: -34.009 Base-Backbone interact. energy: 0.140 local terms energy: -76.050656 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -21.060 flat angles P-C4'-P energy: -7.495 tors. eta vs tors. theta energy: -0.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -385.948326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948326 (E_RNA) where: Base-Base interactions energy: -263.068 where: short stacking energy: -114.574 Base-Backbone interact. energy: -0.297 local terms energy: -122.583606 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -20.914 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -19.851 tors. eta vs tors. theta energy: -35.412 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: 3 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -375.027915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.027915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.027915 (E_RNA) where: Base-Base interactions energy: -250.410 where: short stacking energy: -112.093 Base-Backbone interact. energy: -0.002 local terms energy: -124.615427 where: bonds (distance) C4'-P energy: -22.224 bonds (distance) P-C4' energy: -21.045 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.661 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: 3, replica: 6 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -344.567149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.567149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.567149 (E_RNA) where: Base-Base interactions energy: -232.699 where: short stacking energy: -101.661 Base-Backbone interact. energy: -1.090 local terms energy: -110.778418 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -20.891 flat angles C4'-P-C4' energy: -23.712 flat angles P-C4'-P energy: -14.204 tors. eta vs tors. theta energy: -31.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -370.917211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.917211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.917211 (E_RNA) where: Base-Base interactions energy: -256.247 where: short stacking energy: -116.704 Base-Backbone interact. energy: -0.828 local terms energy: -113.841472 where: bonds (distance) C4'-P energy: -18.805 bonds (distance) P-C4' energy: -17.513 flat angles C4'-P-C4' energy: -23.936 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -336.567032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.567032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.567032 (E_RNA) where: Base-Base interactions energy: -229.032 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.134 local terms energy: -107.401795 where: bonds (distance) C4'-P energy: -17.577 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -24.837 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -31.602 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -351.679009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.679009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.679009 (E_RNA) where: Base-Base interactions energy: -230.979 where: short stacking energy: -106.010 Base-Backbone interact. energy: -0.003 local terms energy: -120.697653 where: bonds (distance) C4'-P energy: -23.385 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -334.527950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.527950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.527950 (E_RNA) where: Base-Base interactions energy: -236.751 where: short stacking energy: -105.293 Base-Backbone interact. energy: -0.298 local terms energy: -97.479513 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -18.994 flat angles P-C4'-P energy: -12.057 tors. eta vs tors. theta energy: -30.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -282.208423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.208423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.208423 (E_RNA) where: Base-Base interactions energy: -196.379 where: short stacking energy: -85.280 Base-Backbone interact. energy: -0.218 local terms energy: -85.611562 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -17.664 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -2.828 tors. eta vs tors. theta energy: -24.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -111.995582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.995582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.995582 (E_RNA) where: Base-Base interactions energy: -38.156 where: short stacking energy: -36.007 Base-Backbone interact. energy: -0.449 local terms energy: -73.389929 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -11.991 flat angles P-C4'-P energy: -10.211 tors. eta vs tors. theta energy: -3.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -140.753642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.753642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.753642 (E_RNA) where: Base-Base interactions energy: -81.938 where: short stacking energy: -40.730 Base-Backbone interact. energy: 1.256 local terms energy: -60.071489 where: bonds (distance) C4'-P energy: -14.806 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -9.511 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -392.363112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.363112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.363112 (E_RNA) where: Base-Base interactions energy: -271.191 where: short stacking energy: -120.285 Base-Backbone interact. energy: -0.375 local terms energy: -120.797412 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -36.955 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: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -385.358225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.358225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.358225 (E_RNA) where: Base-Base interactions energy: -269.669 where: short stacking energy: -120.715 Base-Backbone interact. energy: -0.009 local terms energy: -115.679646 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -21.199 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -16.954 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: 2 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -375.303033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303033 (E_RNA) where: Base-Base interactions energy: -259.131 where: short stacking energy: -112.104 Base-Backbone interact. energy: -0.222 local terms energy: -115.949889 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -22.159 flat angles C4'-P-C4' energy: -20.637 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -32.288 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -348.815429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.815429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.815429 (E_RNA) where: Base-Base interactions energy: -231.694 where: short stacking energy: -96.015 Base-Backbone interact. energy: -0.280 local terms energy: -116.842088 where: bonds (distance) C4'-P energy: -17.888 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -18.987 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: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -346.184642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.184642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.184642 (E_RNA) where: Base-Base interactions energy: -240.632 where: short stacking energy: -99.070 Base-Backbone interact. energy: -0.059 local terms energy: -105.493263 where: bonds (distance) C4'-P energy: -18.588 bonds (distance) P-C4' energy: -20.298 flat angles C4'-P-C4' energy: -22.968 flat angles P-C4'-P energy: -18.866 tors. eta vs tors. theta energy: -24.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -346.106696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.106696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.106696 (E_RNA) where: Base-Base interactions energy: -229.672 where: short stacking energy: -102.263 Base-Backbone interact. energy: -0.023 local terms energy: -116.411650 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -23.451 flat angles C4'-P-C4' energy: -22.742 flat angles P-C4'-P energy: -9.794 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -350.440966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.440966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.440966 (E_RNA) where: Base-Base interactions energy: -237.720 where: short stacking energy: -108.487 Base-Backbone interact. energy: -0.573 local terms energy: -112.147770 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -21.092 flat angles P-C4'-P energy: -12.605 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: 8, replica: 4 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -295.337159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.337159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.337159 (E_RNA) where: Base-Base interactions energy: -204.829 where: short stacking energy: -73.267 Base-Backbone interact. energy: -0.412 local terms energy: -90.095419 where: bonds (distance) C4'-P energy: -16.144 bonds (distance) P-C4' energy: -26.246 flat angles C4'-P-C4' energy: -15.821 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -20.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -111.818644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.818644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.818644 (E_RNA) where: Base-Base interactions energy: -49.637 where: short stacking energy: -37.487 Base-Backbone interact. energy: 0.737 local terms energy: -62.918660 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -15.818 flat angles P-C4'-P energy: -3.261 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: 8 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -117.103917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.103917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.103917 (E_RNA) where: Base-Base interactions energy: -40.923 where: short stacking energy: -41.322 Base-Backbone interact. energy: -0.538 local terms energy: -75.642680 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -14.643 flat angles P-C4'-P energy: -13.877 tors. eta vs tors. theta energy: -9.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -390.822965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.822965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.822965 (E_RNA) where: Base-Base interactions energy: -264.663 where: short stacking energy: -116.514 Base-Backbone interact. energy: -0.125 local terms energy: -126.034709 where: bonds (distance) C4'-P energy: -23.004 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -20.115 tors. eta vs tors. theta energy: -36.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -387.033262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.033262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.033262 (E_RNA) where: Base-Base interactions energy: -269.918 where: short stacking energy: -126.729 Base-Backbone interact. energy: -0.066 local terms energy: -117.049571 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -23.007 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -35.244 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: 10 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -377.347574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.347574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.347574 (E_RNA) where: Base-Base interactions energy: -256.677 where: short stacking energy: -117.941 Base-Backbone interact. energy: -0.028 local terms energy: -120.642963 where: bonds (distance) C4'-P energy: -20.479 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -22.585 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -36.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -343.593794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.593794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.593794 (E_RNA) where: Base-Base interactions energy: -234.806 where: short stacking energy: -91.582 Base-Backbone interact. energy: -0.229 local terms energy: -108.558136 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -24.093 flat angles P-C4'-P energy: -13.997 tors. eta vs tors. theta energy: -20.734 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: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -343.929558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.929558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.929558 (E_RNA) where: Base-Base interactions energy: -236.062 where: short stacking energy: -91.727 Base-Backbone interact. energy: -0.254 local terms energy: -107.613621 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -11.428 tors. eta vs tors. theta energy: -30.288 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -333.389401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.389401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.389401 (E_RNA) where: Base-Base interactions energy: -235.148 where: short stacking energy: -95.384 Base-Backbone interact. energy: -0.159 local terms energy: -98.082775 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -28.061 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: 7, replica: 9 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -328.358911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.358911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.358911 (E_RNA) where: Base-Base interactions energy: -226.248 where: short stacking energy: -93.423 Base-Backbone interact. energy: -0.303 local terms energy: -101.807932 where: bonds (distance) C4'-P energy: -18.811 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -21.954 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -24.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -289.040777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.040777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.040777 (E_RNA) where: Base-Base interactions energy: -205.694 where: short stacking energy: -76.942 Base-Backbone interact. energy: -0.444 local terms energy: -82.902387 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -14.684 flat angles C4'-P-C4' energy: -18.170 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -15.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -117.365975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.365975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.365975 (E_RNA) where: Base-Base interactions energy: -60.683 where: short stacking energy: -32.709 Base-Backbone interact. energy: -1.062 local terms energy: -55.620939 where: bonds (distance) C4'-P energy: -13.780 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -6.823 tors. eta vs tors. theta energy: 3.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -119.027652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.027652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.027652 (E_RNA) where: Base-Base interactions energy: -39.686 where: short stacking energy: -39.686 Base-Backbone interact. energy: -0.254 local terms energy: -79.087693 where: bonds (distance) C4'-P energy: -21.336 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -20.940 flat angles P-C4'-P energy: -12.812 tors. eta vs tors. theta energy: -6.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -388.983221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.983221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.983221 (E_RNA) where: Base-Base interactions energy: -262.868 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.001 local terms energy: -126.114127 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -386.651211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.651211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.651211 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -113.753 Base-Backbone interact. energy: -0.010 local terms energy: -130.226994 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -35.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -337.277792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.277792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.277792 (E_RNA) where: Base-Base interactions energy: -228.646 where: short stacking energy: -100.929 Base-Backbone interact. energy: -0.359 local terms energy: -108.272680 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -22.634 flat angles C4'-P-C4' energy: -23.039 flat angles P-C4'-P energy: -16.930 tors. eta vs tors. theta energy: -27.241 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: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -366.756300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.756300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.756300 (E_RNA) where: Base-Base interactions energy: -252.978 where: short stacking energy: -114.296 Base-Backbone interact. energy: -0.198 local terms energy: -113.580990 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -33.725 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: 5, replica: 7 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -355.636174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.636174 (E_RNA) where: Base-Base interactions energy: -237.397 where: short stacking energy: -106.345 Base-Backbone interact. energy: -0.197 local terms energy: -118.042517 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -22.430 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -331.926863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.926863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.926863 (E_RNA) where: Base-Base interactions energy: -231.068 where: short stacking energy: -97.804 Base-Backbone interact. energy: -0.414 local terms energy: -100.444264 where: bonds (distance) C4'-P energy: -16.103 bonds (distance) P-C4' energy: -20.649 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -8.678 tors. eta vs tors. theta energy: -32.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -337.613595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.613595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.613595 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -96.793 Base-Backbone interact. energy: -0.406 local terms energy: -102.630793 where: bonds (distance) C4'-P energy: -15.999 bonds (distance) P-C4' energy: -22.136 flat angles C4'-P-C4' energy: -16.443 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -28.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -287.402031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.402031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.402031 (E_RNA) where: Base-Base interactions energy: -193.378 where: short stacking energy: -74.046 Base-Backbone interact. energy: -0.395 local terms energy: -93.629007 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -18.706 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: 8 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -119.833112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.833112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.833112 (E_RNA) where: Base-Base interactions energy: -48.963 where: short stacking energy: -42.917 Base-Backbone interact. energy: -1.996 local terms energy: -68.873849 where: bonds (distance) C4'-P energy: -20.724 bonds (distance) P-C4' energy: -10.802 flat angles C4'-P-C4' energy: -15.978 flat angles P-C4'-P energy: -15.793 tors. eta vs tors. theta energy: -5.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -102.467697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.467697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.467697 (E_RNA) where: Base-Base interactions energy: -37.572 where: short stacking energy: -32.714 Base-Backbone interact. energy: 0.150 local terms energy: -65.045148 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -18.354 flat angles C4'-P-C4' energy: -13.443 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: 5.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -397.316915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.316915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.316915 (E_RNA) where: Base-Base interactions energy: -268.542 where: short stacking energy: -123.094 Base-Backbone interact. energy: -0.148 local terms energy: -128.626309 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -20.110 tors. eta vs tors. theta energy: -37.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -388.164428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.164428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.164428 (E_RNA) where: Base-Base interactions energy: -267.364 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.048 local terms energy: -120.752052 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -35.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -358.957523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.957523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.957523 (E_RNA) where: Base-Base interactions energy: -239.919 where: short stacking energy: -104.945 Base-Backbone interact. energy: -0.013 local terms energy: -119.026114 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -26.136 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -30.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -373.611971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.611971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.611971 (E_RNA) where: Base-Base interactions energy: -252.977 where: short stacking energy: -116.536 Base-Backbone interact. energy: -0.014 local terms energy: -120.621149 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -17.312 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: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -358.814524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.814524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.814524 (E_RNA) where: Base-Base interactions energy: -252.035 where: short stacking energy: -116.291 Base-Backbone interact. energy: 0.238 local terms energy: -107.017446 where: bonds (distance) C4'-P energy: -11.644 bonds (distance) P-C4' energy: -15.382 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -34.765 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: 6, replica: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -323.405491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.405491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.405491 (E_RNA) where: Base-Base interactions energy: -204.500 where: short stacking energy: -89.869 Base-Backbone interact. energy: -0.014 local terms energy: -118.891968 where: bonds (distance) C4'-P energy: -19.556 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -28.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -298.703512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.703512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.703512 (E_RNA) where: Base-Base interactions energy: -205.414 where: short stacking energy: -97.681 Base-Backbone interact. energy: 0.964 local terms energy: -94.253392 where: bonds (distance) C4'-P energy: -15.789 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -22.107 flat angles P-C4'-P energy: -15.602 tors. eta vs tors. theta energy: -22.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -275.413019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.413019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.413019 (E_RNA) where: Base-Base interactions energy: -190.749 where: short stacking energy: -74.714 Base-Backbone interact. energy: -0.217 local terms energy: -84.446789 where: bonds (distance) C4'-P energy: -21.140 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -15.779 flat angles P-C4'-P energy: -16.035 tors. eta vs tors. theta energy: -13.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -130.941006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.941006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.941006 (E_RNA) where: Base-Base interactions energy: -53.186 where: short stacking energy: -53.186 Base-Backbone interact. energy: -0.048 local terms energy: -77.707242 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -21.167 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -10.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -117.549406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.549406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.549406 (E_RNA) where: Base-Base interactions energy: -46.103 where: short stacking energy: -44.093 Base-Backbone interact. energy: -0.019 local terms energy: -71.427925 where: bonds (distance) C4'-P energy: -15.884 bonds (distance) P-C4' energy: -18.422 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -5.149 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: 2 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -391.255173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.255173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.255173 (E_RNA) where: Base-Base interactions energy: -267.136 where: short stacking energy: -123.452 Base-Backbone interact. energy: -0.000 local terms energy: -124.118979 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -20.224 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -32.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -381.496253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.496253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.496253 (E_RNA) where: Base-Base interactions energy: -255.800 where: short stacking energy: -111.776 Base-Backbone interact. energy: -0.752 local terms energy: -124.944166 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -378.721110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.721110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.721110 (E_RNA) where: Base-Base interactions energy: -252.597 where: short stacking energy: -114.831 Base-Backbone interact. energy: -0.006 local terms energy: -126.117993 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -21.269 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -20.974 tors. eta vs tors. theta energy: -34.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -326.609227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.609227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.609227 (E_RNA) where: Base-Base interactions energy: -224.351 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.212 local terms energy: -102.046833 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -25.342 flat angles P-C4'-P energy: -17.529 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: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -364.473981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.473981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.473981 (E_RNA) where: Base-Base interactions energy: -252.689 where: short stacking energy: -115.180 Base-Backbone interact. energy: -0.001 local terms energy: -111.783441 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -14.941 flat angles C4'-P-C4' energy: -24.132 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -34.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -331.521166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.521166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.521166 (E_RNA) where: Base-Base interactions energy: -217.892 where: short stacking energy: -93.750 Base-Backbone interact. energy: -1.802 local terms energy: -111.826838 where: bonds (distance) C4'-P energy: -20.968 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -26.191 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -332.275102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.275102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.275102 (E_RNA) where: Base-Base interactions energy: -218.747 where: short stacking energy: -98.034 Base-Backbone interact. energy: -0.021 local terms energy: -113.507494 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -18.028 flat angles C4'-P-C4' energy: -25.402 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -30.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -302.744257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.744257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.744257 (E_RNA) where: Base-Base interactions energy: -187.347 where: short stacking energy: -80.125 Base-Backbone interact. energy: -0.143 local terms energy: -115.254530 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -27.218 flat angles P-C4'-P energy: -13.671 tors. eta vs tors. theta energy: -24.596 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: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -121.278792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.278792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.278792 (E_RNA) where: Base-Base interactions energy: -45.516 where: short stacking energy: -44.840 Base-Backbone interact. energy: -0.333 local terms energy: -75.430039 where: bonds (distance) C4'-P energy: -9.356 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -7.940 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: 10, replica: 8 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -114.357391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.357391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.357391 (E_RNA) where: Base-Base interactions energy: -41.414 where: short stacking energy: -40.267 Base-Backbone interact. energy: 0.577 local terms energy: -73.521082 where: bonds (distance) C4'-P energy: -20.001 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -16.716 flat angles P-C4'-P energy: -16.213 tors. eta vs tors. theta energy: -0.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -396.732285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.732285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.732285 (E_RNA) where: Base-Base interactions energy: -270.796 where: short stacking energy: -123.171 Base-Backbone interact. energy: -1.285 local terms energy: -124.650864 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -24.332 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -38.977 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: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -390.880510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.880510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.880510 (E_RNA) where: Base-Base interactions energy: -263.258 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.100 local terms energy: -127.522294 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -25.183 flat angles P-C4'-P energy: -16.902 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: 3, replica: 3 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -373.786221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.786221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.786221 (E_RNA) where: Base-Base interactions energy: -256.016 where: short stacking energy: -115.614 Base-Backbone interact. energy: -0.277 local terms energy: -117.493277 where: bonds (distance) C4'-P energy: -16.272 bonds (distance) P-C4' energy: -24.512 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -340.129623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.129623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.129623 (E_RNA) where: Base-Base interactions energy: -227.765 where: short stacking energy: -94.195 Base-Backbone interact. energy: -0.250 local terms energy: -112.114045 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.575 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -29.006 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: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -362.448511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.448511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.448511 (E_RNA) where: Base-Base interactions energy: -247.016 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.033 local terms energy: -115.399594 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -19.734 flat angles C4'-P-C4' energy: -22.704 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -344.439594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.439594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.439594 (E_RNA) where: Base-Base interactions energy: -235.029 where: short stacking energy: -106.334 Base-Backbone interact. energy: 0.752 local terms energy: -110.162042 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -19.371 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -324.762808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.762808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.762808 (E_RNA) where: Base-Base interactions energy: -219.451 where: short stacking energy: -90.679 Base-Backbone interact. energy: -0.073 local terms energy: -105.239053 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -19.035 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -27.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -301.982430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.982430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.982430 (E_RNA) where: Base-Base interactions energy: -211.048 where: short stacking energy: -91.630 Base-Backbone interact. energy: -0.069 local terms energy: -90.865072 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -15.597 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -10.871 tors. eta vs tors. theta energy: -26.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -111.711931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.711931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.711931 (E_RNA) where: Base-Base interactions energy: -40.966 where: short stacking energy: -39.472 Base-Backbone interact. energy: -0.534 local terms energy: -70.212150 where: bonds (distance) C4'-P energy: -16.084 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -6.103 tors. eta vs tors. theta energy: -1.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -100.032520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.032520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.032520 (E_RNA) where: Base-Base interactions energy: -36.118 where: short stacking energy: -27.222 Base-Backbone interact. energy: 2.628 local terms energy: -66.542057 where: bonds (distance) C4'-P energy: -17.501 bonds (distance) P-C4' energy: -18.622 flat angles C4'-P-C4' energy: -16.814 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -1.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -399.405700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.405700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.405700 (E_RNA) where: Base-Base interactions energy: -266.635 where: short stacking energy: -121.818 Base-Backbone interact. energy: -0.298 local terms energy: -132.472064 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -20.145 tors. eta vs tors. theta energy: -36.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -388.278095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.278095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.278095 (E_RNA) where: Base-Base interactions energy: -259.477 where: short stacking energy: -126.453 Base-Backbone interact. energy: -0.160 local terms energy: -128.641763 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -18.807 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -350.011942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.011942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.011942 (E_RNA) where: Base-Base interactions energy: -246.052 where: short stacking energy: -95.752 Base-Backbone interact. energy: -0.099 local terms energy: -103.860335 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -17.457 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -26.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -379.100925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.100925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.100925 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -106.075 Base-Backbone interact. energy: -0.607 local terms energy: -124.877176 where: bonds (distance) C4'-P energy: -20.028 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -36.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -357.328118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328118 (E_RNA) where: Base-Base interactions energy: -235.517 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.029 local terms energy: -121.782775 where: bonds (distance) C4'-P energy: -21.749 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -22.248 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -358.848826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.848826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.848826 (E_RNA) where: Base-Base interactions energy: -241.626 where: short stacking energy: -109.389 Base-Backbone interact. energy: 0.136 local terms energy: -117.359333 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -35.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -313.320739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.320739 (E_RNA) where: Base-Base interactions energy: -220.654 where: short stacking energy: -86.964 Base-Backbone interact. energy: -0.064 local terms energy: -92.602458 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -19.499 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -23.713 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: 6 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -254.717105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.717105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.717105 (E_RNA) where: Base-Base interactions energy: -171.713 where: short stacking energy: -66.199 Base-Backbone interact. energy: 0.896 local terms energy: -83.899744 where: bonds (distance) C4'-P energy: -12.017 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -16.965 flat angles P-C4'-P energy: -14.214 tors. eta vs tors. theta energy: -19.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -117.715977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.715977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.715977 (E_RNA) where: Base-Base interactions energy: -48.263 where: short stacking energy: -41.607 Base-Backbone interact. energy: -0.672 local terms energy: -68.781215 where: bonds (distance) C4'-P energy: -17.205 bonds (distance) P-C4' energy: -12.498 flat angles C4'-P-C4' energy: -19.807 flat angles P-C4'-P energy: -16.124 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: 10, replica: 8 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -134.591160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.591160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.591160 (E_RNA) where: Base-Base interactions energy: -61.023 where: short stacking energy: -41.455 Base-Backbone interact. energy: -1.033 local terms energy: -72.535860 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -18.285 flat angles P-C4'-P energy: -8.505 tors. eta vs tors. theta energy: -5.847 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: 143 Temperature: 0.900000 Total energy: -387.684000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.684000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.684000 (E_RNA) where: Base-Base interactions energy: -260.345 where: short stacking energy: -120.039 Base-Backbone interact. energy: -0.094 local terms energy: -127.244748 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -347.464292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.464292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.464292 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -91.285 Base-Backbone interact. energy: -0.616 local terms energy: -108.552796 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -26.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -388.176962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.176962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.176962 (E_RNA) where: Base-Base interactions energy: -260.058 where: short stacking energy: -115.616 Base-Backbone interact. energy: -0.001 local terms energy: -128.118618 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -17.576 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: 4, replica: 3 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -374.379109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.379109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.379109 (E_RNA) where: Base-Base interactions energy: -255.906 where: short stacking energy: -118.650 Base-Backbone interact. energy: -0.054 local terms energy: -118.419799 where: bonds (distance) C4'-P energy: -24.030 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -359.319636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.319636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.319636 (E_RNA) where: Base-Base interactions energy: -241.947 where: short stacking energy: -106.631 Base-Backbone interact. energy: 0.966 local terms energy: -118.338907 where: bonds (distance) C4'-P energy: -22.935 bonds (distance) P-C4' energy: -21.577 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -31.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -324.970463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.970463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.970463 (E_RNA) where: Base-Base interactions energy: -221.604 where: short stacking energy: -103.262 Base-Backbone interact. energy: -0.479 local terms energy: -102.887025 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -14.835 flat angles C4'-P-C4' energy: -17.115 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -30.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -313.320801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.320801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.320801 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -82.272 Base-Backbone interact. energy: -0.138 local terms energy: -109.072779 where: bonds (distance) C4'-P energy: -20.709 bonds (distance) P-C4' energy: -26.731 flat angles C4'-P-C4' energy: -17.792 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -262.787755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.787755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.787755 (E_RNA) where: Base-Base interactions energy: -170.543 where: short stacking energy: -77.087 Base-Backbone interact. energy: 0.073 local terms energy: -92.318586 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -16.457 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -18.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -117.852024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.852024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.852024 (E_RNA) where: Base-Base interactions energy: -33.762 where: short stacking energy: -29.794 Base-Backbone interact. energy: -0.919 local terms energy: -83.171173 where: bonds (distance) C4'-P energy: -20.099 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -11.284 tors. eta vs tors. theta energy: -0.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -103.371288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.371288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.371288 (E_RNA) where: Base-Base interactions energy: -28.832 where: short stacking energy: -27.005 Base-Backbone interact. energy: -0.157 local terms energy: -74.382102 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -22.327 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: 0.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -384.349606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.349606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.349606 (E_RNA) where: Base-Base interactions energy: -258.463 where: short stacking energy: -112.581 Base-Backbone interact. energy: -0.222 local terms energy: -125.664706 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.857 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -36.132 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: 5 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -347.421299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.421299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.421299 (E_RNA) where: Base-Base interactions energy: -235.736 where: short stacking energy: -91.451 Base-Backbone interact. energy: 0.142 local terms energy: -111.826747 where: bonds (distance) C4'-P energy: -20.483 bonds (distance) P-C4' energy: -24.975 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -13.425 tors. eta vs tors. theta energy: -28.042 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: 2 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -383.408112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.408112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.408112 (E_RNA) where: Base-Base interactions energy: -265.364 where: short stacking energy: -121.740 Base-Backbone interact. energy: -0.414 local terms energy: -117.629638 where: bonds (distance) C4'-P energy: -15.585 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -36.644 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: 3 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -364.326748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.326748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.326748 (E_RNA) where: Base-Base interactions energy: -249.844 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.346 local terms energy: -114.136605 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -31.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -319.605881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.605881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.605881 (E_RNA) where: Base-Base interactions energy: -212.139 where: short stacking energy: -91.502 Base-Backbone interact. energy: -0.133 local terms energy: -107.333336 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -22.656 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -19.643 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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -345.995193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.995193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.995193 (E_RNA) where: Base-Base interactions energy: -233.444 where: short stacking energy: -97.668 Base-Backbone interact. energy: 0.263 local terms energy: -112.814250 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -20.019 flat angles C4'-P-C4' energy: -22.285 flat angles P-C4'-P energy: -14.888 tors. eta vs tors. theta energy: -30.327 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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -315.634286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.634286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.634286 (E_RNA) where: Base-Base interactions energy: -230.270 where: short stacking energy: -84.866 Base-Backbone interact. energy: -0.492 local terms energy: -84.872350 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -11.142 flat angles C4'-P-C4' energy: -17.172 flat angles P-C4'-P energy: -13.875 tors. eta vs tors. theta energy: -18.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -209.937478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.937478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.937478 (E_RNA) where: Base-Base interactions energy: -117.765 where: short stacking energy: -57.078 Base-Backbone interact. energy: -0.814 local terms energy: -91.357854 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -20.495 flat angles C4'-P-C4' energy: -19.891 flat angles P-C4'-P energy: -19.788 tors. eta vs tors. theta energy: -7.581 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: 8 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -104.647842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.647842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.647842 (E_RNA) where: Base-Base interactions energy: -33.703 where: short stacking energy: -32.887 Base-Backbone interact. energy: -1.587 local terms energy: -69.357489 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -11.363 flat angles P-C4'-P energy: -13.157 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: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -113.778450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.778450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.778450 (E_RNA) where: Base-Base interactions energy: -45.413 where: short stacking energy: -37.424 Base-Backbone interact. energy: -0.794 local terms energy: -67.571830 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -10.918 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -4.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -391.921702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.921702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.921702 (E_RNA) where: Base-Base interactions energy: -266.295 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.066 local terms energy: -125.560547 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -22.539 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -38.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -387.532131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.532131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.532131 (E_RNA) where: Base-Base interactions energy: -263.383 where: short stacking energy: -119.193 Base-Backbone interact. energy: -0.171 local terms energy: -123.977731 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -33.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -346.834062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.834062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.834062 (E_RNA) where: Base-Base interactions energy: -232.115 where: short stacking energy: -91.480 Base-Backbone interact. energy: -0.246 local terms energy: -114.473084 where: bonds (distance) C4'-P energy: -24.516 bonds (distance) P-C4' energy: -25.122 flat angles C4'-P-C4' energy: -23.252 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -370.250557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.250557 (E_RNA) where: Base-Base interactions energy: -259.762 where: short stacking energy: -118.767 Base-Backbone interact. energy: -1.007 local terms energy: -109.481819 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -12.714 tors. eta vs tors. theta energy: -35.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -318.242244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.242244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.242244 (E_RNA) where: Base-Base interactions energy: -213.711 where: short stacking energy: -96.404 Base-Backbone interact. energy: -0.007 local terms energy: -104.524340 where: bonds (distance) C4'-P energy: -18.532 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -28.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -344.334874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.334874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.334874 (E_RNA) where: Base-Base interactions energy: -231.754 where: short stacking energy: -90.054 Base-Backbone interact. energy: -0.010 local terms energy: -112.571329 where: bonds (distance) C4'-P energy: -22.801 bonds (distance) P-C4' energy: -23.349 flat angles C4'-P-C4' energy: -21.886 flat angles P-C4'-P energy: -16.911 tors. eta vs tors. theta energy: -27.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -305.812351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.812351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.812351 (E_RNA) where: Base-Base interactions energy: -228.467 where: short stacking energy: -84.607 Base-Backbone interact. energy: -0.049 local terms energy: -77.296212 where: bonds (distance) C4'-P energy: -17.660 bonds (distance) P-C4' energy: -8.922 flat angles C4'-P-C4' energy: -19.965 flat angles P-C4'-P energy: -7.463 tors. eta vs tors. theta energy: -23.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -200.621977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.621977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.621977 (E_RNA) where: Base-Base interactions energy: -125.894 where: short stacking energy: -60.982 Base-Backbone interact. energy: -0.167 local terms energy: -74.561027 where: bonds (distance) C4'-P energy: -16.271 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -22.764 flat angles P-C4'-P energy: -8.209 tors. eta vs tors. theta energy: -6.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -126.124001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.124001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.124001 (E_RNA) where: Base-Base interactions energy: -46.781 where: short stacking energy: -42.460 Base-Backbone interact. energy: -0.245 local terms energy: -79.098750 where: bonds (distance) C4'-P energy: -18.252 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -16.568 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -8.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -109.226052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.226052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.226052 (E_RNA) where: Base-Base interactions energy: -44.432 where: short stacking energy: -38.610 Base-Backbone interact. energy: 0.990 local terms energy: -65.783561 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -15.334 flat angles P-C4'-P energy: -5.086 tors. eta vs tors. theta energy: -6.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -399.659801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.659801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.659801 (E_RNA) where: Base-Base interactions energy: -269.908 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.591 local terms energy: -129.160360 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -38.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -378.754109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.754109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.754109 (E_RNA) where: Base-Base interactions energy: -253.118 where: short stacking energy: -113.929 Base-Backbone interact. energy: -0.081 local terms energy: -125.555273 where: bonds (distance) C4'-P energy: -18.140 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -372.536103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.536103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.536103 (E_RNA) where: Base-Base interactions energy: -255.603 where: short stacking energy: -116.751 Base-Backbone interact. energy: -0.015 local terms energy: -116.918634 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -19.431 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -352.592402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.592402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.592402 (E_RNA) where: Base-Base interactions energy: -249.993 where: short stacking energy: -93.857 Base-Backbone interact. energy: -0.428 local terms energy: -102.171158 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -9.612 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: 5, replica: 10 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -363.614666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.614666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.614666 (E_RNA) where: Base-Base interactions energy: -247.108 where: short stacking energy: -108.621 Base-Backbone interact. energy: -0.179 local terms energy: -116.327786 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -21.001 flat angles C4'-P-C4' energy: -27.235 flat angles P-C4'-P energy: -17.146 tors. eta vs tors. theta energy: -33.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -319.830930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.830930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.830930 (E_RNA) where: Base-Base interactions energy: -208.411 where: short stacking energy: -97.633 Base-Backbone interact. energy: 0.570 local terms energy: -111.989781 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -314.341895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.341895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.341895 (E_RNA) where: Base-Base interactions energy: -209.123 where: short stacking energy: -82.955 Base-Backbone interact. energy: -0.126 local terms energy: -105.093166 where: bonds (distance) C4'-P energy: -18.525 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -177.655191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.655191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.655191 (E_RNA) where: Base-Base interactions energy: -99.545 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.175 local terms energy: -77.935120 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -14.103 flat angles P-C4'-P energy: -9.393 tors. eta vs tors. theta energy: -3.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -127.824346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.824346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.824346 (E_RNA) where: Base-Base interactions energy: -46.347 where: short stacking energy: -40.742 Base-Backbone interact. energy: 2.412 local terms energy: -83.889699 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -16.767 flat angles P-C4'-P energy: -10.505 tors. eta vs tors. theta energy: -16.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -113.539759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.539759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.539759 (E_RNA) where: Base-Base interactions energy: -53.381 where: short stacking energy: -36.793 Base-Backbone interact. energy: -0.963 local terms energy: -59.195263 where: bonds (distance) C4'-P energy: -15.717 bonds (distance) P-C4' energy: -16.667 flat angles C4'-P-C4' energy: -10.283 flat angles P-C4'-P energy: -12.428 tors. eta vs tors. theta energy: -4.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -396.169073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.169073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.169073 (E_RNA) where: Base-Base interactions energy: -268.046 where: short stacking energy: -121.026 Base-Backbone interact. energy: -0.277 local terms energy: -127.846046 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -384.038494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.038494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.038494 (E_RNA) where: Base-Base interactions energy: -263.077 where: short stacking energy: -115.477 Base-Backbone interact. energy: -0.022 local terms energy: -120.940343 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -372.614853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.614853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.614853 (E_RNA) where: Base-Base interactions energy: -245.155 where: short stacking energy: -109.164 Base-Backbone interact. energy: -0.574 local terms energy: -126.886365 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -25.812 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -33.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -341.911577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.911577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.911577 (E_RNA) where: Base-Base interactions energy: -230.050 where: short stacking energy: -98.872 Base-Backbone interact. energy: -0.941 local terms energy: -110.919863 where: bonds (distance) C4'-P energy: -17.424 bonds (distance) P-C4' energy: -24.839 flat angles C4'-P-C4' energy: -22.905 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -351.219525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.219525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.219525 (E_RNA) where: Base-Base interactions energy: -245.567 where: short stacking energy: -111.230 Base-Backbone interact. energy: -0.295 local terms energy: -105.358172 where: bonds (distance) C4'-P energy: -13.465 bonds (distance) P-C4' energy: -18.215 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -15.402 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -312.197157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.197157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.197157 (E_RNA) where: Base-Base interactions energy: -217.592 where: short stacking energy: -83.242 Base-Backbone interact. energy: 1.396 local terms energy: -96.000423 where: bonds (distance) C4'-P energy: -19.787 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -12.009 tors. eta vs tors. theta energy: -22.082 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: 147 Temperature: 1.200000 Total energy: -290.721865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.721865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.721865 (E_RNA) where: Base-Base interactions energy: -191.963 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.251 local terms energy: -98.507984 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -13.935 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: 8, replica: 6 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -206.062062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.062062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.062062 (E_RNA) where: Base-Base interactions energy: -131.563 where: short stacking energy: -52.703 Base-Backbone interact. energy: 0.586 local terms energy: -75.085257 where: bonds (distance) C4'-P energy: -14.994 bonds (distance) P-C4' energy: -17.370 flat angles C4'-P-C4' energy: -19.022 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -5.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -114.294780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.294780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.294780 (E_RNA) where: Base-Base interactions energy: -43.009 where: short stacking energy: -33.944 Base-Backbone interact. energy: -0.770 local terms energy: -70.515410 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -19.335 flat angles C4'-P-C4' energy: -20.082 flat angles P-C4'-P energy: -8.804 tors. eta vs tors. theta energy: -4.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -107.401851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.401851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.401851 (E_RNA) where: Base-Base interactions energy: -35.000 where: short stacking energy: -35.000 Base-Backbone interact. energy: -0.037 local terms energy: -72.364664 where: bonds (distance) C4'-P energy: -20.231 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -1.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -387.921702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.921702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.921702 (E_RNA) where: Base-Base interactions energy: -255.694 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.012 local terms energy: -132.216055 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -386.895645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.895645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.895645 (E_RNA) where: Base-Base interactions energy: -263.340 where: short stacking energy: -123.197 Base-Backbone interact. energy: -0.788 local terms energy: -122.767232 where: bonds (distance) C4'-P energy: -17.994 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -375.756065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.756065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.756065 (E_RNA) where: Base-Base interactions energy: -265.442 where: short stacking energy: -122.035 Base-Backbone interact. energy: -0.003 local terms energy: -110.310404 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -33.952 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: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -344.910095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.910095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.910095 (E_RNA) where: Base-Base interactions energy: -238.787 where: short stacking energy: -95.049 Base-Backbone interact. energy: -0.134 local terms energy: -105.988861 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -17.022 flat angles C4'-P-C4' energy: -21.372 flat angles P-C4'-P energy: -15.526 tors. eta vs tors. theta energy: -29.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -328.127345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.127345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.127345 (E_RNA) where: Base-Base interactions energy: -229.197 where: short stacking energy: -95.492 Base-Backbone interact. energy: -1.140 local terms energy: -97.790771 where: bonds (distance) C4'-P energy: -17.870 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -10.302 tors. eta vs tors. theta energy: -27.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -365.588116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.588116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.588116 (E_RNA) where: Base-Base interactions energy: -247.187 where: short stacking energy: -111.670 Base-Backbone interact. energy: -0.627 local terms energy: -117.773442 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -18.318 tors. eta vs tors. theta energy: -33.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -292.786288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.786288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.786288 (E_RNA) where: Base-Base interactions energy: -193.437 where: short stacking energy: -81.421 Base-Backbone interact. energy: -0.732 local terms energy: -98.617341 where: bonds (distance) C4'-P energy: -16.469 bonds (distance) P-C4' energy: -19.712 flat angles C4'-P-C4' energy: -22.463 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -23.323 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: 6 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -168.344011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.344011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.344011 (E_RNA) where: Base-Base interactions energy: -96.146 where: short stacking energy: -46.652 Base-Backbone interact. energy: -0.245 local terms energy: -71.953152 where: bonds (distance) C4'-P energy: -13.615 bonds (distance) P-C4' energy: -22.676 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -6.908 tors. eta vs tors. theta energy: -5.870 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: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -120.989715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.989715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.989715 (E_RNA) where: Base-Base interactions energy: -51.007 where: short stacking energy: -53.276 Base-Backbone interact. energy: -0.210 local terms energy: -69.772967 where: bonds (distance) C4'-P energy: -12.785 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.520 flat angles P-C4'-P energy: -15.554 tors. eta vs tors. theta energy: -4.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -103.678968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.678968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.678968 (E_RNA) where: Base-Base interactions energy: -38.756 where: short stacking energy: -32.455 Base-Backbone interact. energy: -0.094 local terms energy: -64.828956 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -9.089 tors. eta vs tors. theta energy: -3.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -397.325447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.325447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.325447 (E_RNA) where: Base-Base interactions energy: -269.174 where: short stacking energy: -124.026 Base-Backbone interact. energy: -1.631 local terms energy: -126.521242 where: bonds (distance) C4'-P energy: -16.853 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -39.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -375.217851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.217851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.217851 (E_RNA) where: Base-Base interactions energy: -256.254 where: short stacking energy: -115.466 Base-Backbone interact. energy: -0.022 local terms energy: -118.942151 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -24.566 flat angles P-C4'-P energy: -15.331 tors. eta vs tors. theta energy: -32.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -376.526873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.526873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.526873 (E_RNA) where: Base-Base interactions energy: -253.388 where: short stacking energy: -114.539 Base-Backbone interact. energy: -1.184 local terms energy: -121.954858 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.459 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -355.743202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.743202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.743202 (E_RNA) where: Base-Base interactions energy: -240.893 where: short stacking energy: -98.066 Base-Backbone interact. energy: 0.134 local terms energy: -114.984302 where: bonds (distance) C4'-P energy: -16.393 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -16.181 tors. eta vs tors. theta energy: -33.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -335.216749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.216749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.216749 (E_RNA) where: Base-Base interactions energy: -234.524 where: short stacking energy: -100.565 Base-Backbone interact. energy: -0.246 local terms energy: -100.446812 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -12.121 tors. eta vs tors. theta energy: -25.248 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: 149 Temperature: 1.150000 Total energy: -367.312982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.312982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.312982 (E_RNA) where: Base-Base interactions energy: -255.622 where: short stacking energy: -116.277 Base-Backbone interact. energy: -0.001 local terms energy: -111.690573 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -15.107 flat angles C4'-P-C4' energy: -23.041 flat angles P-C4'-P energy: -15.090 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: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -306.378557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.378557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.378557 (E_RNA) where: Base-Base interactions energy: -201.895 where: short stacking energy: -85.558 Base-Backbone interact. energy: -0.865 local terms energy: -103.618647 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -13.984 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -117.168207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.168207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.168207 (E_RNA) where: Base-Base interactions energy: -41.930 where: short stacking energy: -40.490 Base-Backbone interact. energy: 0.452 local terms energy: -75.690811 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -22.151 flat angles C4'-P-C4' energy: -15.691 flat angles P-C4'-P energy: -10.427 tors. eta vs tors. theta energy: -5.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -155.032402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.032402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.032402 (E_RNA) where: Base-Base interactions energy: -85.443 where: short stacking energy: -41.171 Base-Backbone interact. energy: -0.102 local terms energy: -69.486922 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -20.062 flat angles P-C4'-P energy: -7.424 tors. eta vs tors. theta energy: -1.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -106.029344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.029344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.029344 (E_RNA) where: Base-Base interactions energy: -40.626 where: short stacking energy: -37.210 Base-Backbone interact. energy: -0.561 local terms energy: -64.842482 where: bonds (distance) C4'-P energy: -11.906 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -11.901 flat angles P-C4'-P energy: -15.214 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: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -405.731194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.731194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.731194 (E_RNA) where: Base-Base interactions energy: -276.619 where: short stacking energy: -128.586 Base-Backbone interact. energy: -0.136 local terms energy: -128.976551 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -26.266 flat angles P-C4'-P energy: -15.795 tors. eta vs tors. theta energy: -40.473 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: 7 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -396.035632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.035632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.035632 (E_RNA) where: Base-Base interactions energy: -273.073 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.002 local terms energy: -122.960540 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -18.371 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -17.229 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: 3, replica: 2 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -370.462481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.462481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.462481 (E_RNA) where: Base-Base interactions energy: -249.245 where: short stacking energy: -106.321 Base-Backbone interact. energy: -0.097 local terms energy: -121.120654 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -347.211805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.211805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.211805 (E_RNA) where: Base-Base interactions energy: -237.580 where: short stacking energy: -93.309 Base-Backbone interact. energy: -0.016 local terms energy: -109.615501 where: bonds (distance) C4'-P energy: -21.335 bonds (distance) P-C4' energy: -22.084 flat angles C4'-P-C4' energy: -22.290 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -26.736 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: 10 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -367.164344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.164344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.164344 (E_RNA) where: Base-Base interactions energy: -252.004 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.540 local terms energy: -114.621194 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.034 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: 5 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -311.880461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.880461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.880461 (E_RNA) where: Base-Base interactions energy: -216.935 where: short stacking energy: -91.447 Base-Backbone interact. energy: 0.866 local terms energy: -95.811149 where: bonds (distance) C4'-P energy: -13.230 bonds (distance) P-C4' energy: -18.169 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -316.613347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.613347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.613347 (E_RNA) where: Base-Base interactions energy: -214.757 where: short stacking energy: -102.710 Base-Backbone interact. energy: -0.769 local terms energy: -101.087684 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -16.798 flat angles P-C4'-P energy: -9.231 tors. eta vs tors. theta energy: -30.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -118.160291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.160291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.160291 (E_RNA) where: Base-Base interactions energy: -50.061 where: short stacking energy: -40.417 Base-Backbone interact. energy: 0.984 local terms energy: -69.083560 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -14.791 flat angles P-C4'-P energy: -14.448 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: 9, replica: 8 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -116.273287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.273287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.273287 (E_RNA) where: Base-Base interactions energy: -41.272 where: short stacking energy: -38.585 Base-Backbone interact. energy: -0.401 local terms energy: -74.600216 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -7.528 tors. eta vs tors. theta energy: -4.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -101.631339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.631339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.631339 (E_RNA) where: Base-Base interactions energy: -39.199 where: short stacking energy: -34.103 Base-Backbone interact. energy: -0.430 local terms energy: -62.002254 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -19.637 flat angles C4'-P-C4' energy: -16.952 flat angles P-C4'-P energy: -6.313 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -390.297447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297447 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -120.707 Base-Backbone interact. energy: -0.356 local terms energy: -127.223437 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -379.037455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.037455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.037455 (E_RNA) where: Base-Base interactions energy: -254.327 where: short stacking energy: -108.980 Base-Backbone interact. energy: -0.656 local terms energy: -124.053725 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -371.125822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.125822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.125822 (E_RNA) where: Base-Base interactions energy: -250.686 where: short stacking energy: -110.654 Base-Backbone interact. energy: -0.624 local terms energy: -119.816239 where: bonds (distance) C4'-P energy: -22.431 bonds (distance) P-C4' energy: -23.117 flat angles C4'-P-C4' energy: -20.387 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -361.773488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.773488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.773488 (E_RNA) where: Base-Base interactions energy: -240.968 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.012 local terms energy: -120.793289 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -20.003 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -16.369 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -349.010304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.010304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.010304 (E_RNA) where: Base-Base interactions energy: -241.695 where: short stacking energy: -96.371 Base-Backbone interact. energy: -0.453 local terms energy: -106.862217 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -22.297 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -10.893 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -358.410198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.410198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.410198 (E_RNA) where: Base-Base interactions energy: -243.216 where: short stacking energy: -107.691 Base-Backbone interact. energy: -0.233 local terms energy: -114.961306 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -21.918 flat angles C4'-P-C4' energy: -24.723 flat angles P-C4'-P energy: -14.609 tors. eta vs tors. theta energy: -34.432 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: 5 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -300.650190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.650190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.650190 (E_RNA) where: Base-Base interactions energy: -209.031 where: short stacking energy: -75.476 Base-Backbone interact. energy: -0.306 local terms energy: -91.313523 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -20.977 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.452 tors. eta vs tors. theta energy: -23.497 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: 151 Temperature: 1.250000 Total energy: -123.520295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.520295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.520295 (E_RNA) where: Base-Base interactions energy: -54.635 where: short stacking energy: -49.099 Base-Backbone interact. energy: -1.184 local terms energy: -67.701440 where: bonds (distance) C4'-P energy: -18.166 bonds (distance) P-C4' energy: -18.903 flat angles C4'-P-C4' energy: -9.398 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -9.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -112.111787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.111787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.111787 (E_RNA) where: Base-Base interactions energy: -37.859 where: short stacking energy: -36.071 Base-Backbone interact. energy: -0.161 local terms energy: -74.092530 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -16.087 flat angles P-C4'-P energy: -9.204 tors. eta vs tors. theta energy: -6.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -111.748768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.748768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.748768 (E_RNA) where: Base-Base interactions energy: -35.342 where: short stacking energy: -29.296 Base-Backbone interact. energy: -0.563 local terms energy: -75.844185 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -13.677 flat angles P-C4'-P energy: -10.528 tors. eta vs tors. theta energy: -6.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -393.990840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.990840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.990840 (E_RNA) where: Base-Base interactions energy: -270.634 where: short stacking energy: -118.135 Base-Backbone interact. energy: 0.600 local terms energy: -123.956230 where: bonds (distance) C4'-P energy: -19.837 bonds (distance) P-C4' energy: -23.268 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -17.173 tors. eta vs tors. theta energy: -37.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -383.765999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.765999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.765999 (E_RNA) where: Base-Base interactions energy: -261.515 where: short stacking energy: -121.950 Base-Backbone interact. energy: -0.042 local terms energy: -122.209136 where: bonds (distance) C4'-P energy: -21.701 bonds (distance) P-C4' energy: -22.340 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -16.809 tors. eta vs tors. theta energy: -36.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -370.065105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.065105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.065105 (E_RNA) where: Base-Base interactions energy: -249.794 where: short stacking energy: -110.747 Base-Backbone interact. energy: -0.723 local terms energy: -119.548328 where: bonds (distance) C4'-P energy: -21.853 bonds (distance) P-C4' energy: -20.481 flat angles C4'-P-C4' energy: -24.537 flat angles P-C4'-P energy: -18.543 tors. eta vs tors. theta energy: -34.134 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: 2 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -365.576779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.576779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.576779 (E_RNA) where: Base-Base interactions energy: -248.884 where: short stacking energy: -107.549 Base-Backbone interact. energy: -0.433 local terms energy: -116.259719 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -35.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -359.943389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.943389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.943389 (E_RNA) where: Base-Base interactions energy: -238.552 where: short stacking energy: -109.631 Base-Backbone interact. energy: -0.004 local terms energy: -121.387366 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -32.542 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: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -332.850614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.850614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.850614 (E_RNA) where: Base-Base interactions energy: -218.116 where: short stacking energy: -96.884 Base-Backbone interact. energy: -0.137 local terms energy: -114.597516 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -31.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -304.931557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.931557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.931557 (E_RNA) where: Base-Base interactions energy: -208.507 where: short stacking energy: -80.573 Base-Backbone interact. energy: -0.410 local terms energy: -96.014263 where: bonds (distance) C4'-P energy: -15.457 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -20.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -115.356041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.356041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.356041 (E_RNA) where: Base-Base interactions energy: -38.133 where: short stacking energy: -33.314 Base-Backbone interact. energy: -0.833 local terms energy: -76.390424 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -18.042 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -6.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -141.584720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.584720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.584720 (E_RNA) where: Base-Base interactions energy: -78.819 where: short stacking energy: -55.424 Base-Backbone interact. energy: 0.228 local terms energy: -62.993652 where: bonds (distance) C4'-P energy: -11.393 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -10.035 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -8.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -100.833052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.833052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.833052 (E_RNA) where: Base-Base interactions energy: -32.155 where: short stacking energy: -29.814 Base-Backbone interact. energy: 0.146 local terms energy: -68.823938 where: bonds (distance) C4'-P energy: -14.447 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -15.592 flat angles P-C4'-P energy: -17.059 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: 1, replica: 7 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -392.257463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.257463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.257463 (E_RNA) where: Base-Base interactions energy: -262.939 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.112 local terms energy: -129.206323 where: bonds (distance) C4'-P energy: -21.676 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -35.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -383.217999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.217999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.217999 (E_RNA) where: Base-Base interactions energy: -256.081 where: short stacking energy: -116.076 Base-Backbone interact. energy: -0.010 local terms energy: -127.126368 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -35.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -386.371546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.371546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.371546 (E_RNA) where: Base-Base interactions energy: -257.956 where: short stacking energy: -119.372 Base-Backbone interact. energy: -0.005 local terms energy: -128.411105 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -37.442 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: 4, replica: 2 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -372.509534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.509534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.509534 (E_RNA) where: Base-Base interactions energy: -252.607 where: short stacking energy: -112.835 Base-Backbone interact. energy: -0.128 local terms energy: -119.774301 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -18.595 flat angles C4'-P-C4' energy: -22.233 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -350.262925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.262925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.262925 (E_RNA) where: Base-Base interactions energy: -243.249 where: short stacking energy: -103.911 Base-Backbone interact. energy: -1.778 local terms energy: -105.235960 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -14.598 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -15.740 tors. eta vs tors. theta energy: -29.814 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: 4 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -311.496453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.496453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.496453 (E_RNA) where: Base-Base interactions energy: -209.171 where: short stacking energy: -88.196 Base-Backbone interact. energy: -0.584 local terms energy: -101.741586 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -15.401 tors. eta vs tors. theta energy: -24.603 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: 7, replica: 5 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -319.214790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.214790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.214790 (E_RNA) where: Base-Base interactions energy: -221.564 where: short stacking energy: -87.108 Base-Backbone interact. energy: 1.681 local terms energy: -99.331361 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -23.641 flat angles C4'-P-C4' energy: -25.034 flat angles P-C4'-P energy: -6.693 tors. eta vs tors. theta energy: -22.904 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: 153 Temperature: 1.250000 Total energy: -125.394716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.394716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.394716 (E_RNA) where: Base-Base interactions energy: -50.682 where: short stacking energy: -39.725 Base-Backbone interact. energy: 1.714 local terms energy: -76.427194 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -15.872 flat angles P-C4'-P energy: -13.772 tors. eta vs tors. theta energy: -4.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -114.042658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.042658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.042658 (E_RNA) where: Base-Base interactions energy: -43.180 where: short stacking energy: -30.767 Base-Backbone interact. energy: -0.596 local terms energy: -70.266239 where: bonds (distance) C4'-P energy: -17.819 bonds (distance) P-C4' energy: -20.855 flat angles C4'-P-C4' energy: -14.161 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: 0.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -105.811369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.811369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.811369 (E_RNA) where: Base-Base interactions energy: -38.249 where: short stacking energy: -33.278 Base-Backbone interact. energy: 0.718 local terms energy: -68.280963 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -13.945 tors. eta vs tors. theta energy: 6.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -400.090198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.090198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.090198 (E_RNA) where: Base-Base interactions energy: -270.233 where: short stacking energy: -115.651 Base-Backbone interact. energy: -1.293 local terms energy: -128.563951 where: bonds (distance) C4'-P energy: -21.609 bonds (distance) P-C4' energy: -21.686 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -385.325214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.325214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.325214 (E_RNA) where: Base-Base interactions energy: -264.780 where: short stacking energy: -116.403 Base-Backbone interact. energy: -0.051 local terms energy: -120.494591 where: bonds (distance) C4'-P energy: -20.189 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -27.473 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -35.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -376.452074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.452074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.452074 (E_RNA) where: Base-Base interactions energy: -256.553 where: short stacking energy: -113.729 Base-Backbone interact. energy: -0.365 local terms energy: -119.534235 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -32.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -359.596536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.596536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.596536 (E_RNA) where: Base-Base interactions energy: -239.489 where: short stacking energy: -104.313 Base-Backbone interact. energy: -0.076 local terms energy: -120.031075 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -20.202 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -17.059 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: 5, replica: 4 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -324.878374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.878374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.878374 (E_RNA) where: Base-Base interactions energy: -216.743 where: short stacking energy: -91.252 Base-Backbone interact. energy: -1.249 local terms energy: -106.886361 where: bonds (distance) C4'-P energy: -21.594 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -22.740 flat angles P-C4'-P energy: -10.167 tors. eta vs tors. theta energy: -28.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -356.822732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.822732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.822732 (E_RNA) where: Base-Base interactions energy: -242.249 where: short stacking energy: -101.621 Base-Backbone interact. energy: -0.557 local terms energy: -114.016911 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -19.369 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -17.175 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: 5 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -315.779095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.779095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.779095 (E_RNA) where: Base-Base interactions energy: -221.456 where: short stacking energy: -86.952 Base-Backbone interact. energy: -0.040 local terms energy: -94.283619 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -15.248 flat angles C4'-P-C4' energy: -23.911 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -21.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -131.381843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.381843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.381843 (E_RNA) where: Base-Base interactions energy: -56.508 where: short stacking energy: -46.455 Base-Backbone interact. energy: 0.092 local terms energy: -74.965703 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -17.762 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -11.147 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: 9, replica: 8 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -113.756383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.756383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.756383 (E_RNA) where: Base-Base interactions energy: -46.174 where: short stacking energy: -26.094 Base-Backbone interact. energy: -0.988 local terms energy: -66.594487 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -13.232 tors. eta vs tors. theta energy: 2.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -113.076919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.076919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.076919 (E_RNA) where: Base-Base interactions energy: -45.736 where: short stacking energy: -28.674 Base-Backbone interact. energy: -0.451 local terms energy: -66.889755 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -15.561 flat angles P-C4'-P energy: -6.233 tors. eta vs tors. theta energy: 2.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -392.219762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.219762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.219762 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -114.025 Base-Backbone interact. energy: -0.005 local terms energy: -126.012354 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -36.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -385.822167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.822167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822167 (E_RNA) where: Base-Base interactions energy: -266.731 where: short stacking energy: -122.647 Base-Backbone interact. energy: -0.513 local terms energy: -118.577931 where: bonds (distance) C4'-P energy: -15.938 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.565 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -33.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -371.011564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.011564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.011564 (E_RNA) where: Base-Base interactions energy: -244.737 where: short stacking energy: -114.102 Base-Backbone interact. energy: -0.708 local terms energy: -125.566388 where: bonds (distance) C4'-P energy: -23.203 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -24.654 flat angles P-C4'-P energy: -19.313 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -371.376935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.376935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.376935 (E_RNA) where: Base-Base interactions energy: -253.778 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.090 local terms energy: -117.509127 where: bonds (distance) C4'-P energy: -21.382 bonds (distance) P-C4' energy: -15.889 flat angles C4'-P-C4' energy: -25.920 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -33.363 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: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -334.551340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.551340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.551340 (E_RNA) where: Base-Base interactions energy: -229.176 where: short stacking energy: -93.598 Base-Backbone interact. energy: -0.012 local terms energy: -105.363278 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -19.858 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -31.793 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: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -328.560097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.560097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.560097 (E_RNA) where: Base-Base interactions energy: -224.061 where: short stacking energy: -90.522 Base-Backbone interact. energy: -0.120 local terms energy: -104.379144 where: bonds (distance) C4'-P energy: -17.022 bonds (distance) P-C4' energy: -20.097 flat angles C4'-P-C4' energy: -25.144 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -27.068 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: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -343.339978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.339978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.339978 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -107.956 Base-Backbone interact. energy: -0.372 local terms energy: -106.687876 where: bonds (distance) C4'-P energy: -15.774 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -21.754 flat angles P-C4'-P energy: -9.797 tors. eta vs tors. theta energy: -39.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -137.437681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.437681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.437681 (E_RNA) where: Base-Base interactions energy: -66.878 where: short stacking energy: -32.672 Base-Backbone interact. energy: -0.032 local terms energy: -70.527386 where: bonds (distance) C4'-P energy: -18.439 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -22.618 flat angles P-C4'-P energy: -13.583 tors. eta vs tors. theta energy: 1.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -117.566330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.566330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.566330 (E_RNA) where: Base-Base interactions energy: -46.063 where: short stacking energy: -40.177 Base-Backbone interact. energy: -0.178 local terms energy: -71.325105 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -17.137 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: 4.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -113.411961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.411961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.411961 (E_RNA) where: Base-Base interactions energy: -41.118 where: short stacking energy: -40.545 Base-Backbone interact. energy: -0.265 local terms energy: -72.028940 where: bonds (distance) C4'-P energy: -20.144 bonds (distance) P-C4' energy: -18.539 flat angles C4'-P-C4' energy: -19.212 flat angles P-C4'-P energy: -6.336 tors. eta vs tors. theta energy: -7.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -386.060184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.060184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.060184 (E_RNA) where: Base-Base interactions energy: -258.196 where: short stacking energy: -111.334 Base-Backbone interact. energy: -1.611 local terms energy: -126.253585 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -22.726 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -386.849950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.849950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.849950 (E_RNA) where: Base-Base interactions energy: -262.256 where: short stacking energy: -117.936 Base-Backbone interact. energy: -0.048 local terms energy: -124.546467 where: bonds (distance) C4'-P energy: -19.879 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -35.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -388.290973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.290973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.290973 (E_RNA) where: Base-Base interactions energy: -264.671 where: short stacking energy: -119.717 Base-Backbone interact. energy: -0.051 local terms energy: -123.568903 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.457 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -15.694 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: 4, replica: 7 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -377.217880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.217880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.217880 (E_RNA) where: Base-Base interactions energy: -255.269 where: short stacking energy: -115.272 Base-Backbone interact. energy: -0.000 local terms energy: -121.948781 where: bonds (distance) C4'-P energy: -23.510 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -33.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -345.402059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.402059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.402059 (E_RNA) where: Base-Base interactions energy: -233.205 where: short stacking energy: -87.822 Base-Backbone interact. energy: 0.430 local terms energy: -112.627360 where: bonds (distance) C4'-P energy: -14.612 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -31.131 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -321.186099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.186099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.186099 (E_RNA) where: Base-Base interactions energy: -212.636 where: short stacking energy: -88.170 Base-Backbone interact. energy: -0.096 local terms energy: -108.454725 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -19.431 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -28.236 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: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -348.338063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.338063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.338063 (E_RNA) where: Base-Base interactions energy: -237.293 where: short stacking energy: -108.857 Base-Backbone interact. energy: -0.002 local terms energy: -111.042835 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -22.816 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -32.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -125.770074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.770074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.770074 (E_RNA) where: Base-Base interactions energy: -51.235 where: short stacking energy: -47.341 Base-Backbone interact. energy: -0.270 local terms energy: -74.265713 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -18.595 flat angles P-C4'-P energy: -12.895 tors. eta vs tors. theta energy: -2.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -123.120507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.120507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.120507 (E_RNA) where: Base-Base interactions energy: -44.808 where: short stacking energy: -22.044 Base-Backbone interact. energy: -0.984 local terms energy: -77.328057 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -17.663 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -3.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -114.389720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.389720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.389720 (E_RNA) where: Base-Base interactions energy: -41.532 where: short stacking energy: -22.013 Base-Backbone interact. energy: -0.639 local terms energy: -72.219370 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -15.232 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: 4.331 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -385.075726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.075726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.075726 (E_RNA) where: Base-Base interactions energy: -262.632 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.019 local terms energy: -122.424694 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -15.547 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: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -386.544996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.544996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.544996 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -119.530 Base-Backbone interact. energy: -0.012 local terms energy: -119.031455 where: bonds (distance) C4'-P energy: -18.078 bonds (distance) P-C4' energy: -16.795 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -19.008 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: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -389.430923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.430923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.430923 (E_RNA) where: Base-Base interactions energy: -267.338 where: short stacking energy: -122.944 Base-Backbone interact. energy: -1.229 local terms energy: -120.863220 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -35.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -376.320811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.320811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.320811 (E_RNA) where: Base-Base interactions energy: -249.859 where: short stacking energy: -113.439 Base-Backbone interact. energy: -0.589 local terms energy: -125.872632 where: bonds (distance) C4'-P energy: -20.920 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -37.468 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: 157 Temperature: 1.100000 Total energy: -326.114048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.114048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.114048 (E_RNA) where: Base-Base interactions energy: -219.773 where: short stacking energy: -91.054 Base-Backbone interact. energy: -0.004 local terms energy: -106.337916 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -16.092 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -357.766104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.766104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.766104 (E_RNA) where: Base-Base interactions energy: -243.312 where: short stacking energy: -113.444 Base-Backbone interact. energy: -0.003 local terms energy: -114.451091 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -34.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -312.745546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.745546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.745546 (E_RNA) where: Base-Base interactions energy: -214.963 where: short stacking energy: -88.146 Base-Backbone interact. energy: -0.591 local terms energy: -97.191703 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -20.430 flat angles P-C4'-P energy: -13.752 tors. eta vs tors. theta energy: -24.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -111.446365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.446365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.446365 (E_RNA) where: Base-Base interactions energy: -47.020 where: short stacking energy: -30.082 Base-Backbone interact. energy: 1.352 local terms energy: -65.778683 where: bonds (distance) C4'-P energy: -16.493 bonds (distance) P-C4' energy: -21.490 flat angles C4'-P-C4' energy: -15.829 flat angles P-C4'-P energy: -10.347 tors. eta vs tors. theta energy: -1.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -112.386637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.386637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.386637 (E_RNA) where: Base-Base interactions energy: -45.934 where: short stacking energy: -40.441 Base-Backbone interact. energy: -0.890 local terms energy: -65.562348 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: 0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -103.058014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.058014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.058014 (E_RNA) where: Base-Base interactions energy: -44.147 where: short stacking energy: -33.151 Base-Backbone interact. energy: -0.990 local terms energy: -57.921030 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -6.880 flat angles P-C4'-P energy: -8.277 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: 3 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -382.289884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.289884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.289884 (E_RNA) where: Base-Base interactions energy: -260.380 where: short stacking energy: -113.434 Base-Backbone interact. energy: -0.042 local terms energy: -121.867515 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -32.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -376.437443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.437443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.437443 (E_RNA) where: Base-Base interactions energy: -258.580 where: short stacking energy: -111.065 Base-Backbone interact. energy: -0.413 local terms energy: -117.444991 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -20.915 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -31.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -376.954462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.954462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.954462 (E_RNA) where: Base-Base interactions energy: -252.402 where: short stacking energy: -116.790 Base-Backbone interact. energy: 0.347 local terms energy: -124.899204 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -26.104 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -373.540440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.540440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.540440 (E_RNA) where: Base-Base interactions energy: -261.949 where: short stacking energy: -115.099 Base-Backbone interact. energy: 0.801 local terms energy: -112.391961 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -12.372 tors. eta vs tors. theta energy: -36.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -362.235211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.235211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.235211 (E_RNA) where: Base-Base interactions energy: -246.539 where: short stacking energy: -110.428 Base-Backbone interact. energy: -0.419 local terms energy: -115.277433 where: bonds (distance) C4'-P energy: -22.205 bonds (distance) P-C4' energy: -19.359 flat angles C4'-P-C4' energy: -24.763 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -34.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -319.265824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.265824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.265824 (E_RNA) where: Base-Base interactions energy: -212.498 where: short stacking energy: -88.272 Base-Backbone interact. energy: -0.137 local terms energy: -106.630148 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -17.771 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -335.940543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.940543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.940543 (E_RNA) where: Base-Base interactions energy: -229.505 where: short stacking energy: -98.796 Base-Backbone interact. energy: -0.660 local terms energy: -105.775562 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -13.248 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: 8, replica: 6 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -124.777478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.777478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.777478 (E_RNA) where: Base-Base interactions energy: -60.632 where: short stacking energy: -42.598 Base-Backbone interact. energy: 2.574 local terms energy: -66.718966 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -15.658 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -8.352 tors. eta vs tors. theta energy: -6.398 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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -128.929448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.929448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.929448 (E_RNA) where: Base-Base interactions energy: -55.897 where: short stacking energy: -34.666 Base-Backbone interact. energy: 1.971 local terms energy: -75.003326 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -20.514 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -8.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -104.764811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.764811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.764811 (E_RNA) where: Base-Base interactions energy: -33.773 where: short stacking energy: -28.113 Base-Backbone interact. energy: 2.818 local terms energy: -73.809351 where: bonds (distance) C4'-P energy: -19.523 bonds (distance) P-C4' energy: -17.101 flat angles C4'-P-C4' energy: -18.922 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -4.137 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: 1, replica: 3 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -383.975738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.975738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.975738 (E_RNA) where: Base-Base interactions energy: -256.306 where: short stacking energy: -111.132 Base-Backbone interact. energy: -0.215 local terms energy: -127.455287 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -22.885 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -31.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -383.834917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.834917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834917 (E_RNA) where: Base-Base interactions energy: -255.670 where: short stacking energy: -114.500 Base-Backbone interact. energy: -0.003 local terms energy: -128.161307 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -380.096639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.096639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.096639 (E_RNA) where: Base-Base interactions energy: -257.328 where: short stacking energy: -115.377 Base-Backbone interact. energy: -0.002 local terms energy: -122.766369 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -366.295478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.295478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.295478 (E_RNA) where: Base-Base interactions energy: -250.065 where: short stacking energy: -103.465 Base-Backbone interact. energy: -0.076 local terms energy: -116.155121 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -18.941 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -364.418001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.418001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.418001 (E_RNA) where: Base-Base interactions energy: -243.078 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.329 local terms energy: -121.010520 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -35.119 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -326.058719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.058719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.058719 (E_RNA) where: Base-Base interactions energy: -218.123 where: short stacking energy: -92.001 Base-Backbone interact. energy: -0.689 local terms energy: -107.246742 where: bonds (distance) C4'-P energy: -19.112 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.608 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -26.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -314.765382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.765382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.765382 (E_RNA) where: Base-Base interactions energy: -216.859 where: short stacking energy: -91.789 Base-Backbone interact. energy: -0.158 local terms energy: -97.748178 where: bonds (distance) C4'-P energy: -18.369 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -20.865 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -24.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -146.257424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.257424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.257424 (E_RNA) where: Base-Base interactions energy: -68.249 where: short stacking energy: -31.104 Base-Backbone interact. energy: -1.043 local terms energy: -76.965606 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: 0.241 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: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -115.868229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.868229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.868229 (E_RNA) where: Base-Base interactions energy: -48.568 where: short stacking energy: -40.822 Base-Backbone interact. energy: -0.551 local terms energy: -66.749014 where: bonds (distance) C4'-P energy: -18.307 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -15.458 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -5.019 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -112.138892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.138892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.138892 (E_RNA) where: Base-Base interactions energy: -39.542 where: short stacking energy: -35.776 Base-Backbone interact. energy: -0.069 local terms energy: -72.527571 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -14.897 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -5.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -390.800894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.800894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.800894 (E_RNA) where: Base-Base interactions energy: -263.528 where: short stacking energy: -118.345 Base-Backbone interact. energy: -0.061 local terms energy: -127.211228 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -380.370856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.370856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.370856 (E_RNA) where: Base-Base interactions energy: -261.144 where: short stacking energy: -118.938 Base-Backbone interact. energy: -0.018 local terms energy: -119.208947 where: bonds (distance) C4'-P energy: -17.959 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -35.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -377.140483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.140483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.140483 (E_RNA) where: Base-Base interactions energy: -256.844 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.332 local terms energy: -119.964138 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -22.223 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -18.083 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: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -377.219686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.219686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.219686 (E_RNA) where: Base-Base interactions energy: -251.467 where: short stacking energy: -115.424 Base-Backbone interact. energy: -0.016 local terms energy: -125.736871 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -36.043 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: 2 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -369.208623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.208623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.208623 (E_RNA) where: Base-Base interactions energy: -247.644 where: short stacking energy: -110.072 Base-Backbone interact. energy: -0.615 local terms energy: -120.950312 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.709 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -32.646 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -320.503856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.503856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.503856 (E_RNA) where: Base-Base interactions energy: -214.001 where: short stacking energy: -87.185 Base-Backbone interact. energy: 2.868 local terms energy: -109.371031 where: bonds (distance) C4'-P energy: -14.518 bonds (distance) P-C4' energy: -26.550 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -17.515 tors. eta vs tors. theta energy: -24.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -310.757800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.757800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.757800 (E_RNA) where: Base-Base interactions energy: -211.778 where: short stacking energy: -87.562 Base-Backbone interact. energy: -0.695 local terms energy: -98.284628 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -19.823 flat angles P-C4'-P energy: -12.368 tors. eta vs tors. theta energy: -23.670 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: 6 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -116.869403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.869403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.869403 (E_RNA) where: Base-Base interactions energy: -42.537 where: short stacking energy: -19.071 Base-Backbone interact. energy: 0.197 local terms energy: -74.529530 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -14.263 tors. eta vs tors. theta energy: 0.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -120.156626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.156626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.156626 (E_RNA) where: Base-Base interactions energy: -34.699 where: short stacking energy: -32.746 Base-Backbone interact. energy: -0.073 local terms energy: -85.384338 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -15.351 tors. eta vs tors. theta energy: -1.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -113.188539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.188539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.188539 (E_RNA) where: Base-Base interactions energy: -41.328 where: short stacking energy: -41.328 Base-Backbone interact. energy: -0.041 local terms energy: -71.819900 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -14.066 flat angles C4'-P-C4' energy: -18.960 flat angles P-C4'-P energy: -10.416 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -395.872126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.872126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.872126 (E_RNA) where: Base-Base interactions energy: -272.175 where: short stacking energy: -118.566 Base-Backbone interact. energy: -0.183 local terms energy: -123.513475 where: bonds (distance) C4'-P energy: -20.886 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -17.382 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: 10 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -391.226515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.226515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.226515 (E_RNA) where: Base-Base interactions energy: -262.730 where: short stacking energy: -120.115 Base-Backbone interact. energy: -0.303 local terms energy: -128.193746 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -27.361 flat angles P-C4'-P energy: -20.151 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: 3, replica: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -378.901872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.901872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.901872 (E_RNA) where: Base-Base interactions energy: -251.111 where: short stacking energy: -115.545 Base-Backbone interact. energy: -0.039 local terms energy: -127.751160 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -36.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -377.448385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.448385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.448385 (E_RNA) where: Base-Base interactions energy: -258.678 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.001 local terms energy: -118.769905 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -19.297 flat angles C4'-P-C4' energy: -25.966 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -36.383 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: 161 Temperature: 1.100000 Total energy: -358.382180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.382180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.382180 (E_RNA) where: Base-Base interactions energy: -239.102 where: short stacking energy: -109.093 Base-Backbone interact. energy: -0.036 local terms energy: -119.244962 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -17.697 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -34.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -321.995688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.995688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.995688 (E_RNA) where: Base-Base interactions energy: -213.599 where: short stacking energy: -94.028 Base-Backbone interact. energy: 1.046 local terms energy: -109.442125 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -18.857 flat angles C4'-P-C4' energy: -20.144 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -30.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -308.522905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.522905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.522905 (E_RNA) where: Base-Base interactions energy: -219.310 where: short stacking energy: -80.803 Base-Backbone interact. energy: -0.081 local terms energy: -89.131808 where: bonds (distance) C4'-P energy: -18.245 bonds (distance) P-C4' energy: -16.435 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -18.448 tors. eta vs tors. theta energy: -20.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -120.937156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.937156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.937156 (E_RNA) where: Base-Base interactions energy: -47.425 where: short stacking energy: -34.688 Base-Backbone interact. energy: 0.672 local terms energy: -74.184215 where: bonds (distance) C4'-P energy: -21.179 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -16.252 flat angles P-C4'-P energy: -2.942 tors. eta vs tors. theta energy: -7.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -141.622805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.622805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.622805 (E_RNA) where: Base-Base interactions energy: -65.807 where: short stacking energy: -39.679 Base-Backbone interact. energy: 1.140 local terms energy: -76.955727 where: bonds (distance) C4'-P energy: -16.391 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -17.180 flat angles P-C4'-P energy: -13.922 tors. eta vs tors. theta energy: -2.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -119.612437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.612437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.612437 (E_RNA) where: Base-Base interactions energy: -68.016 where: short stacking energy: -43.826 Base-Backbone interact. energy: 0.020 local terms energy: -51.616311 where: bonds (distance) C4'-P energy: -11.076 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -15.076 flat angles P-C4'-P energy: -8.101 tors. eta vs tors. theta energy: 3.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -391.155932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.155932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.155932 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -121.151 Base-Backbone interact. energy: -0.621 local terms energy: -124.634900 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -35.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -394.759654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.759654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.759654 (E_RNA) where: Base-Base interactions energy: -265.762 where: short stacking energy: -122.081 Base-Backbone interact. energy: -1.435 local terms energy: -127.562735 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.848 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: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -378.964729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.964729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.964729 (E_RNA) where: Base-Base interactions energy: -258.650 where: short stacking energy: -120.734 Base-Backbone interact. energy: -0.004 local terms energy: -120.311583 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -15.058 tors. eta vs tors. theta energy: -35.481 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -377.258848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.258848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.258848 (E_RNA) where: Base-Base interactions energy: -258.520 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.160 local terms energy: -118.578779 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -360.478306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.478306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.478306 (E_RNA) where: Base-Base interactions energy: -243.465 where: short stacking energy: -105.899 Base-Backbone interact. energy: -0.001 local terms energy: -117.012231 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -21.514 flat angles C4'-P-C4' energy: -25.814 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -313.441276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.441276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.441276 (E_RNA) where: Base-Base interactions energy: -221.205 where: short stacking energy: -84.447 Base-Backbone interact. energy: -0.206 local terms energy: -92.030355 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -16.439 flat angles C4'-P-C4' energy: -23.213 flat angles P-C4'-P energy: -7.608 tors. eta vs tors. theta energy: -23.322 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: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -294.054708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.054708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.054708 (E_RNA) where: Base-Base interactions energy: -203.394 where: short stacking energy: -73.711 Base-Backbone interact. energy: -0.924 local terms energy: -89.736950 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -18.196 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -21.033 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: 8, replica: 8 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -129.155481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.155481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.155481 (E_RNA) where: Base-Base interactions energy: -56.390 where: short stacking energy: -51.792 Base-Backbone interact. energy: 0.029 local terms energy: -72.794268 where: bonds (distance) C4'-P energy: -17.149 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -16.210 flat angles P-C4'-P energy: -7.262 tors. eta vs tors. theta energy: -10.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -107.508179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.508179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.508179 (E_RNA) where: Base-Base interactions energy: -36.655 where: short stacking energy: -31.609 Base-Backbone interact. energy: 1.571 local terms energy: -72.423533 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -15.709 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: 3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -103.139162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.139162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.139162 (E_RNA) where: Base-Base interactions energy: -45.396 where: short stacking energy: -43.934 Base-Backbone interact. energy: -0.104 local terms energy: -57.639310 where: bonds (distance) C4'-P energy: -15.270 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -14.995 flat angles P-C4'-P energy: -3.328 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -388.761185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.761185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.761185 (E_RNA) where: Base-Base interactions energy: -261.006 where: short stacking energy: -122.054 Base-Backbone interact. energy: -0.087 local terms energy: -127.668427 where: bonds (distance) C4'-P energy: -22.467 bonds (distance) P-C4' energy: -24.019 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -36.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -390.599176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.599176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.599176 (E_RNA) where: Base-Base interactions energy: -267.165 where: short stacking energy: -119.096 Base-Backbone interact. energy: -0.188 local terms energy: -123.246135 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -34.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -377.028014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.028014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.028014 (E_RNA) where: Base-Base interactions energy: -257.584 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.468 local terms energy: -118.975588 where: bonds (distance) C4'-P energy: -24.420 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -12.172 tors. eta vs tors. theta energy: -36.409 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -366.222103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.222103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.222103 (E_RNA) where: Base-Base interactions energy: -246.208 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.111 local terms energy: -119.903358 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -354.596815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.596815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.596815 (E_RNA) where: Base-Base interactions energy: -243.812 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.275 local terms energy: -110.509988 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -318.757660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.757660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.757660 (E_RNA) where: Base-Base interactions energy: -219.784 where: short stacking energy: -92.788 Base-Backbone interact. energy: -0.315 local terms energy: -98.658606 where: bonds (distance) C4'-P energy: -17.056 bonds (distance) P-C4' energy: -14.667 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -26.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -318.185327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.185327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.185327 (E_RNA) where: Base-Base interactions energy: -222.553 where: short stacking energy: -93.348 Base-Backbone interact. energy: -0.278 local terms energy: -95.354857 where: bonds (distance) C4'-P energy: -13.179 bonds (distance) P-C4' energy: -12.511 flat angles C4'-P-C4' energy: -24.534 flat angles P-C4'-P energy: -14.598 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: 8, replica: 1 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -116.363600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.363600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.363600 (E_RNA) where: Base-Base interactions energy: -39.234 where: short stacking energy: -34.763 Base-Backbone interact. energy: 0.950 local terms energy: -78.079773 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -19.754 flat angles P-C4'-P energy: -11.917 tors. eta vs tors. theta energy: -1.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -108.780598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.780598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.780598 (E_RNA) where: Base-Base interactions energy: -33.845 where: short stacking energy: -33.845 Base-Backbone interact. energy: -0.375 local terms energy: -74.560803 where: bonds (distance) C4'-P energy: -19.206 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.916 flat angles P-C4'-P energy: -9.618 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: 10, replica: 6 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -98.538319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.538319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.538319 (E_RNA) where: Base-Base interactions energy: -27.818 where: short stacking energy: -27.818 Base-Backbone interact. energy: -0.128 local terms energy: -70.591682 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -16.463 flat angles C4'-P-C4' energy: -19.919 flat angles P-C4'-P energy: -11.092 tors. eta vs tors. theta energy: -1.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -392.415569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.415569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.415569 (E_RNA) where: Base-Base interactions energy: -265.339 where: short stacking energy: -115.327 Base-Backbone interact. energy: -1.814 local terms energy: -125.262568 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -39.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -388.572280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.572280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.572280 (E_RNA) where: Base-Base interactions energy: -264.525 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.216 local terms energy: -123.830910 where: bonds (distance) C4'-P energy: -26.930 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -22.357 flat angles P-C4'-P energy: -19.219 tors. eta vs tors. theta energy: -31.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -383.473115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.473115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.473115 (E_RNA) where: Base-Base interactions energy: -267.698 where: short stacking energy: -121.538 Base-Backbone interact. energy: -0.006 local terms energy: -115.768652 where: bonds (distance) C4'-P energy: -17.972 bonds (distance) P-C4' energy: -16.249 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -38.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -365.385679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.385679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.385679 (E_RNA) where: Base-Base interactions energy: -251.158 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.683 local terms energy: -113.544548 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -18.509 flat angles C4'-P-C4' energy: -22.719 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -364.989195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.989195 (E_RNA) where: Base-Base interactions energy: -249.340 where: short stacking energy: -112.911 Base-Backbone interact. energy: 1.893 local terms energy: -117.541529 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -12.745 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -36.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -333.086165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.086165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.086165 (E_RNA) where: Base-Base interactions energy: -225.578 where: short stacking energy: -93.468 Base-Backbone interact. energy: -0.014 local terms energy: -107.494629 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -22.502 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -300.267343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.267343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.267343 (E_RNA) where: Base-Base interactions energy: -206.875 where: short stacking energy: -80.937 Base-Backbone interact. energy: -1.042 local terms energy: -92.350704 where: bonds (distance) C4'-P energy: -15.835 bonds (distance) P-C4' energy: -21.834 flat angles C4'-P-C4' energy: -19.964 flat angles P-C4'-P energy: -13.226 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: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -115.017033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.017033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.017033 (E_RNA) where: Base-Base interactions energy: -35.813 where: short stacking energy: -34.335 Base-Backbone interact. energy: 0.548 local terms energy: -79.751781 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: 1.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -109.217925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.217925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.217925 (E_RNA) where: Base-Base interactions energy: -43.679 where: short stacking energy: -36.028 Base-Backbone interact. energy: -0.110 local terms energy: -65.428394 where: bonds (distance) C4'-P energy: -17.535 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: 8.506 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: 8 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -101.806208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.806208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.806208 (E_RNA) where: Base-Base interactions energy: -39.541 where: short stacking energy: -24.862 Base-Backbone interact. energy: -0.189 local terms energy: -62.075943 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -13.084 flat angles C4'-P-C4' energy: -18.208 flat angles P-C4'-P energy: -11.012 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -397.986413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.986413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.986413 (E_RNA) where: Base-Base interactions energy: -272.424 where: short stacking energy: -124.860 Base-Backbone interact. energy: -0.052 local terms energy: -125.510667 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -21.693 flat angles C4'-P-C4' energy: -23.768 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -38.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -378.579069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.579069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.579069 (E_RNA) where: Base-Base interactions energy: -259.326 where: short stacking energy: -114.648 Base-Backbone interact. energy: 0.476 local terms energy: -119.729504 where: bonds (distance) C4'-P energy: -22.836 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -25.387 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -382.436789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.436789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.436789 (E_RNA) where: Base-Base interactions energy: -258.454 where: short stacking energy: -118.562 Base-Backbone interact. energy: -0.000 local terms energy: -123.982599 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.083 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -21.420 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: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -373.311456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.311456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.311456 (E_RNA) where: Base-Base interactions energy: -254.770 where: short stacking energy: -111.197 Base-Backbone interact. energy: -0.011 local terms energy: -118.530617 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -18.120 tors. eta vs tors. theta energy: -32.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -348.095476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.095476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.095476 (E_RNA) where: Base-Base interactions energy: -233.727 where: short stacking energy: -105.398 Base-Backbone interact. energy: -0.032 local terms energy: -114.337192 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -30.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -331.117407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.117407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.117407 (E_RNA) where: Base-Base interactions energy: -216.818 where: short stacking energy: -86.107 Base-Backbone interact. energy: -0.228 local terms energy: -114.071178 where: bonds (distance) C4'-P energy: -23.411 bonds (distance) P-C4' energy: -20.955 flat angles C4'-P-C4' energy: -20.458 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -30.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -299.328168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.328168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.328168 (E_RNA) where: Base-Base interactions energy: -207.664 where: short stacking energy: -88.015 Base-Backbone interact. energy: -0.144 local terms energy: -91.520318 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -18.859 flat angles C4'-P-C4' energy: -18.970 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: -25.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -113.491682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.491682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.491682 (E_RNA) where: Base-Base interactions energy: -40.820 where: short stacking energy: -33.230 Base-Backbone interact. energy: -0.340 local terms energy: -72.331359 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: 5.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -121.090257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.090257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.090257 (E_RNA) where: Base-Base interactions energy: -43.320 where: short stacking energy: -39.223 Base-Backbone interact. energy: 0.006 local terms energy: -77.776958 where: bonds (distance) C4'-P energy: -20.719 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -9.711 tors. eta vs tors. theta energy: -3.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -107.249978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.249978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.249978 (E_RNA) where: Base-Base interactions energy: -44.051 where: short stacking energy: -37.275 Base-Backbone interact. energy: -0.791 local terms energy: -62.408166 where: bonds (distance) C4'-P energy: -13.534 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -17.086 flat angles P-C4'-P energy: -7.901 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: 1, replica: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -390.196945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.196945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.196945 (E_RNA) where: Base-Base interactions energy: -262.212 where: short stacking energy: -117.003 Base-Backbone interact. energy: -0.112 local terms energy: -127.873126 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -26.369 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -386.121197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.121197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.121197 (E_RNA) where: Base-Base interactions energy: -261.942 where: short stacking energy: -121.146 Base-Backbone interact. energy: 0.572 local terms energy: -124.751018 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -21.011 flat angles P-C4'-P energy: -18.030 tors. eta vs tors. theta energy: -39.677 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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -383.976842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.976842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.976842 (E_RNA) where: Base-Base interactions energy: -257.801 where: short stacking energy: -115.225 Base-Backbone interact. energy: -0.023 local terms energy: -126.152306 where: bonds (distance) C4'-P energy: -21.989 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -18.191 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: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -370.404886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.404886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.404886 (E_RNA) where: Base-Base interactions energy: -255.580 where: short stacking energy: -115.178 Base-Backbone interact. energy: 0.111 local terms energy: -114.936009 where: bonds (distance) C4'-P energy: -18.364 bonds (distance) P-C4' energy: -21.923 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -15.424 tors. eta vs tors. theta energy: -35.285 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: 2 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -370.489081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.489081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.489081 (E_RNA) where: Base-Base interactions energy: -260.968 where: short stacking energy: -115.403 Base-Backbone interact. energy: 1.705 local terms energy: -111.225822 where: bonds (distance) C4'-P energy: -14.705 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -19.766 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: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -317.015419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.015419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.015419 (E_RNA) where: Base-Base interactions energy: -220.452 where: short stacking energy: -82.714 Base-Backbone interact. energy: -1.235 local terms energy: -95.327826 where: bonds (distance) C4'-P energy: -20.843 bonds (distance) P-C4' energy: -17.430 flat angles C4'-P-C4' energy: -22.191 flat angles P-C4'-P energy: -12.512 tors. eta vs tors. theta energy: -22.352 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: 4 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -298.147052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.147052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.147052 (E_RNA) where: Base-Base interactions energy: -204.743 where: short stacking energy: -87.704 Base-Backbone interact. energy: -0.229 local terms energy: -93.175487 where: bonds (distance) C4'-P energy: -17.808 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -10.649 tors. eta vs tors. theta energy: -18.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -119.217914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.217914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.217914 (E_RNA) where: Base-Base interactions energy: -50.167 where: short stacking energy: -43.755 Base-Backbone interact. energy: -0.094 local terms energy: -68.956999 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -16.076 flat angles P-C4'-P energy: -11.064 tors. eta vs tors. theta energy: 2.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -112.410726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.410726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.410726 (E_RNA) where: Base-Base interactions energy: -40.963 where: short stacking energy: -34.917 Base-Backbone interact. energy: 0.609 local terms energy: -72.056509 where: bonds (distance) C4'-P energy: -17.995 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -19.082 flat angles P-C4'-P energy: -9.851 tors. eta vs tors. theta energy: -2.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -109.420231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.420231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.420231 (E_RNA) where: Base-Base interactions energy: -43.410 where: short stacking energy: -27.809 Base-Backbone interact. energy: 0.089 local terms energy: -66.099570 where: bonds (distance) C4'-P energy: -15.747 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -21.729 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: 1.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -400.892000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.892000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.892000 (E_RNA) where: Base-Base interactions energy: -271.246 where: short stacking energy: -122.076 Base-Backbone interact. energy: -0.008 local terms energy: -129.638017 where: bonds (distance) C4'-P energy: -25.153 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -394.915883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.915883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.915883 (E_RNA) where: Base-Base interactions energy: -265.538 where: short stacking energy: -127.174 Base-Backbone interact. energy: -0.442 local terms energy: -128.936080 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -20.444 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -384.890234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.890234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.890234 (E_RNA) where: Base-Base interactions energy: -261.803 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.290 local terms energy: -122.797305 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -36.263 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: 2 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -369.119075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.119075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.119075 (E_RNA) where: Base-Base interactions energy: -249.777 where: short stacking energy: -119.236 Base-Backbone interact. energy: -0.254 local terms energy: -119.087529 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -33.521 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: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -361.452808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.452808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.452808 (E_RNA) where: Base-Base interactions energy: -251.371 where: short stacking energy: -103.830 Base-Backbone interact. energy: -0.085 local terms energy: -109.996850 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -17.197 tors. eta vs tors. theta energy: -30.698 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: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -322.905984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.905984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.905984 (E_RNA) where: Base-Base interactions energy: -218.827 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.068 local terms energy: -104.010867 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -16.910 flat angles P-C4'-P energy: -13.537 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -299.314472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.314472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.314472 (E_RNA) where: Base-Base interactions energy: -204.848 where: short stacking energy: -84.064 Base-Backbone interact. energy: -0.731 local terms energy: -93.734631 where: bonds (distance) C4'-P energy: -13.367 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -23.173 flat angles P-C4'-P energy: -16.862 tors. eta vs tors. theta energy: -22.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -162.599047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.599047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.599047 (E_RNA) where: Base-Base interactions energy: -84.011 where: short stacking energy: -46.927 Base-Backbone interact. energy: -0.591 local terms energy: -77.996312 where: bonds (distance) C4'-P energy: -16.778 bonds (distance) P-C4' energy: -25.741 flat angles C4'-P-C4' energy: -17.010 flat angles P-C4'-P energy: -8.846 tors. eta vs tors. theta energy: -9.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -113.661644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.661644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.661644 (E_RNA) where: Base-Base interactions energy: -41.806 where: short stacking energy: -37.650 Base-Backbone interact. energy: -0.342 local terms energy: -71.513703 where: bonds (distance) C4'-P energy: -22.293 bonds (distance) P-C4' energy: -17.540 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -8.921 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -109.533594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.533594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.533594 (E_RNA) where: Base-Base interactions energy: -44.170 where: short stacking energy: -25.575 Base-Backbone interact. energy: -1.148 local terms energy: -64.215763 where: bonds (distance) C4'-P energy: -18.869 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -8.900 flat angles P-C4'-P energy: -10.569 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -393.581277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.581277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.581277 (E_RNA) where: Base-Base interactions energy: -268.268 where: short stacking energy: -121.551 Base-Backbone interact. energy: -1.077 local terms energy: -124.236149 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -34.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -385.287643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.287643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.287643 (E_RNA) where: Base-Base interactions energy: -252.983 where: short stacking energy: -120.612 Base-Backbone interact. energy: -0.165 local terms energy: -132.139527 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -20.920 tors. eta vs tors. theta energy: -35.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -377.586996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.586996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.586996 (E_RNA) where: Base-Base interactions energy: -259.659 where: short stacking energy: -117.071 Base-Backbone interact. energy: -0.014 local terms energy: -117.914060 where: bonds (distance) C4'-P energy: -22.748 bonds (distance) P-C4' energy: -24.451 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -13.663 tors. eta vs tors. theta energy: -34.327 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: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -375.376404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.376404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.376404 (E_RNA) where: Base-Base interactions energy: -250.061 where: short stacking energy: -111.119 Base-Backbone interact. energy: -0.425 local terms energy: -124.890477 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.265 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -34.174 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: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -357.502132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.502132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.502132 (E_RNA) where: Base-Base interactions energy: -248.328 where: short stacking energy: -102.757 Base-Backbone interact. energy: -0.016 local terms energy: -109.158186 where: bonds (distance) C4'-P energy: -16.899 bonds (distance) P-C4' energy: -19.201 flat angles C4'-P-C4' energy: -24.259 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -30.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -328.800919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.800919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.800919 (E_RNA) where: Base-Base interactions energy: -221.601 where: short stacking energy: -92.045 Base-Backbone interact. energy: -0.031 local terms energy: -107.169278 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -12.471 tors. eta vs tors. theta energy: -26.839 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: 168 Temperature: 1.200000 Total energy: -301.144955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.144955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.144955 (E_RNA) where: Base-Base interactions energy: -204.874 where: short stacking energy: -86.468 Base-Backbone interact. energy: -0.122 local terms energy: -96.149559 where: bonds (distance) C4'-P energy: -17.074 bonds (distance) P-C4' energy: -16.684 flat angles C4'-P-C4' energy: -19.788 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -22.904 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -171.903359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.903359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.903359 (E_RNA) where: Base-Base interactions energy: -93.136 where: short stacking energy: -53.538 Base-Backbone interact. energy: -1.022 local terms energy: -77.745131 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -16.370 flat angles P-C4'-P energy: -8.174 tors. eta vs tors. theta energy: -11.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -110.548784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.548784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.548784 (E_RNA) where: Base-Base interactions energy: -37.023 where: short stacking energy: -31.222 Base-Backbone interact. energy: 0.227 local terms energy: -73.752422 where: bonds (distance) C4'-P energy: -13.462 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -12.693 tors. eta vs tors. theta energy: -0.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -107.106006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.106006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.106006 (E_RNA) where: Base-Base interactions energy: -35.396 where: short stacking energy: -27.035 Base-Backbone interact. energy: -0.262 local terms energy: -71.448895 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -14.298 flat angles P-C4'-P energy: -11.296 tors. eta vs tors. theta energy: 0.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -390.123501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.123501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.123501 (E_RNA) where: Base-Base interactions energy: -263.255 where: short stacking energy: -106.234 Base-Backbone interact. energy: -0.290 local terms energy: -126.578218 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -25.640 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -34.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -389.141477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.141477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141477 (E_RNA) where: Base-Base interactions energy: -265.139 where: short stacking energy: -116.454 Base-Backbone interact. energy: -0.879 local terms energy: -123.123195 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -17.014 tors. eta vs tors. theta energy: -38.280 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: 169 Temperature: 1.000000 Total energy: -370.483198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.483198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.483198 (E_RNA) where: Base-Base interactions energy: -249.304 where: short stacking energy: -109.503 Base-Backbone interact. energy: -0.006 local terms energy: -121.172697 where: bonds (distance) C4'-P energy: -15.939 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -27.379 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -32.964 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: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -371.924169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.924169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.924169 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -119.060 Base-Backbone interact. energy: -0.367 local terms energy: -115.455521 where: bonds (distance) C4'-P energy: -18.578 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -20.362 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -353.653991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.653991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.653991 (E_RNA) where: Base-Base interactions energy: -244.650 where: short stacking energy: -94.754 Base-Backbone interact. energy: -1.071 local terms energy: -107.933830 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -11.888 tors. eta vs tors. theta energy: -27.934 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: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -317.935483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.935483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.935483 (E_RNA) where: Base-Base interactions energy: -217.056 where: short stacking energy: -102.350 Base-Backbone interact. energy: -0.148 local terms energy: -100.730779 where: bonds (distance) C4'-P energy: -17.287 bonds (distance) P-C4' energy: -15.826 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -14.622 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -328.261383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.261383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.261383 (E_RNA) where: Base-Base interactions energy: -222.077 where: short stacking energy: -94.414 Base-Backbone interact. energy: -0.091 local terms energy: -106.093539 where: bonds (distance) C4'-P energy: -17.317 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -23.558 flat angles P-C4'-P energy: -13.467 tors. eta vs tors. theta energy: -29.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -159.641595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.641595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.641595 (E_RNA) where: Base-Base interactions energy: -79.340 where: short stacking energy: -38.356 Base-Backbone interact. energy: -0.521 local terms energy: -79.781476 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -18.378 flat angles P-C4'-P energy: -11.164 tors. eta vs tors. theta energy: -1.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -113.765573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.765573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.765573 (E_RNA) where: Base-Base interactions energy: -51.492 where: short stacking energy: -43.523 Base-Backbone interact. energy: 0.852 local terms energy: -63.125555 where: bonds (distance) C4'-P energy: -13.107 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -15.385 flat angles P-C4'-P energy: -13.941 tors. eta vs tors. theta energy: -2.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -109.077546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.077546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.077546 (E_RNA) where: Base-Base interactions energy: -40.870 where: short stacking energy: -25.984 Base-Backbone interact. energy: -0.360 local terms energy: -67.847614 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -20.530 flat angles P-C4'-P energy: -11.137 tors. eta vs tors. theta energy: 6.937 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: 10 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -388.893376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.893376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.893376 (E_RNA) where: Base-Base interactions energy: -254.369 where: short stacking energy: -113.301 Base-Backbone interact. energy: -0.252 local terms energy: -134.272934 where: bonds (distance) C4'-P energy: -24.073 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -38.404 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: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -386.838693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.838693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.838693 (E_RNA) where: Base-Base interactions energy: -259.045 where: short stacking energy: -118.443 Base-Backbone interact. energy: -0.455 local terms energy: -127.338478 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -18.900 flat angles C4'-P-C4' energy: -25.942 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -35.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -364.924696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.924696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.924696 (E_RNA) where: Base-Base interactions energy: -244.508 where: short stacking energy: -104.959 Base-Backbone interact. energy: -0.097 local terms energy: -120.319766 where: bonds (distance) C4'-P energy: -20.795 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -21.239 flat angles P-C4'-P energy: -18.027 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -372.823182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.823182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.823182 (E_RNA) where: Base-Base interactions energy: -246.995 where: short stacking energy: -114.261 Base-Backbone interact. energy: -0.015 local terms energy: -125.813256 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -324.962738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.962738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.962738 (E_RNA) where: Base-Base interactions energy: -225.024 where: short stacking energy: -93.436 Base-Backbone interact. energy: 1.193 local terms energy: -101.131546 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -21.003 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -22.862 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: 6, replica: 2 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -347.322900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.322900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.322900 (E_RNA) where: Base-Base interactions energy: -240.019 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.393 local terms energy: -106.910443 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -11.374 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -303.284012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.284012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.284012 (E_RNA) where: Base-Base interactions energy: -202.335 where: short stacking energy: -88.135 Base-Backbone interact. energy: -0.669 local terms energy: -100.279860 where: bonds (distance) C4'-P energy: -15.151 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -22.108 flat angles P-C4'-P energy: -11.539 tors. eta vs tors. theta energy: -26.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -125.228639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.228639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.228639 (E_RNA) where: Base-Base interactions energy: -52.638 where: short stacking energy: -43.901 Base-Backbone interact. energy: -0.125 local terms energy: -72.465471 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -15.398 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -5.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -123.902278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.902278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.902278 (E_RNA) where: Base-Base interactions energy: -45.131 where: short stacking energy: -43.804 Base-Backbone interact. energy: -0.383 local terms energy: -78.388185 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -14.476 flat angles C4'-P-C4' energy: -22.275 flat angles P-C4'-P energy: -12.834 tors. eta vs tors. theta energy: -5.997 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -106.299479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.299479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.299479 (E_RNA) where: Base-Base interactions energy: -29.331 where: short stacking energy: -27.398 Base-Backbone interact. energy: 1.652 local terms energy: -78.620881 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -26.389 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -9.275 tors. eta vs tors. theta energy: 2.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -385.919330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.919330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.919330 (E_RNA) where: Base-Base interactions energy: -270.750 where: short stacking energy: -119.023 Base-Backbone interact. energy: -0.214 local terms energy: -114.955237 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -18.592 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -13.404 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: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -385.669425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.669425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.669425 (E_RNA) where: Base-Base interactions energy: -256.689 where: short stacking energy: -119.355 Base-Backbone interact. energy: -0.013 local terms energy: -128.968150 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -21.955 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -36.398 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: 171 Temperature: 1.000000 Total energy: -373.604129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.604129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.604129 (E_RNA) where: Base-Base interactions energy: -251.242 where: short stacking energy: -117.140 Base-Backbone interact. energy: -0.223 local terms energy: -122.139198 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.326 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -338.146226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.146226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.146226 (E_RNA) where: Base-Base interactions energy: -225.719 where: short stacking energy: -91.722 Base-Backbone interact. energy: -0.367 local terms energy: -112.059896 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -25.493 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -14.098 tors. eta vs tors. theta energy: -29.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -359.433097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.433097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.433097 (E_RNA) where: Base-Base interactions energy: -241.143 where: short stacking energy: -106.263 Base-Backbone interact. energy: -0.190 local terms energy: -118.099450 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -25.657 flat angles C4'-P-C4' energy: -19.741 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -317.828304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.828304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.828304 (E_RNA) where: Base-Base interactions energy: -211.804 where: short stacking energy: -84.965 Base-Backbone interact. energy: -1.396 local terms energy: -104.629214 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -22.931 flat angles P-C4'-P energy: -14.414 tors. eta vs tors. theta energy: -25.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -317.614263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.614263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.614263 (E_RNA) where: Base-Base interactions energy: -209.275 where: short stacking energy: -84.751 Base-Backbone interact. energy: 0.191 local terms energy: -108.530637 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -13.440 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -117.518865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.518865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.518865 (E_RNA) where: Base-Base interactions energy: -41.065 where: short stacking energy: -41.065 Base-Backbone interact. energy: -0.840 local terms energy: -75.614512 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -16.484 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -4.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -122.800150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.800150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.800150 (E_RNA) where: Base-Base interactions energy: -48.345 where: short stacking energy: -36.914 Base-Backbone interact. energy: 0.639 local terms energy: -75.094267 where: bonds (distance) C4'-P energy: -22.244 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -17.393 flat angles P-C4'-P energy: -6.723 tors. eta vs tors. theta energy: -6.857 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -115.459911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.459911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.459911 (E_RNA) where: Base-Base interactions energy: -51.099 where: short stacking energy: -30.801 Base-Backbone interact. energy: 0.797 local terms energy: -65.158396 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -17.823 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -7.269 tors. eta vs tors. theta energy: 1.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -387.425086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.425086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.425086 (E_RNA) where: Base-Base interactions energy: -263.590 where: short stacking energy: -122.970 Base-Backbone interact. energy: -0.091 local terms energy: -123.743418 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -386.737952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.737952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.737952 (E_RNA) where: Base-Base interactions energy: -259.061 where: short stacking energy: -117.086 Base-Backbone interact. energy: -0.053 local terms energy: -127.624388 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -22.161 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -380.401455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.401455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.401455 (E_RNA) where: Base-Base interactions energy: -264.017 where: short stacking energy: -119.199 Base-Backbone interact. energy: 0.025 local terms energy: -116.409227 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -17.486 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -37.612 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: 4, replica: 4 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -335.314246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.314246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.314246 (E_RNA) where: Base-Base interactions energy: -226.775 where: short stacking energy: -94.683 Base-Backbone interact. energy: -1.441 local terms energy: -107.098209 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -20.310 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -28.245 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: 5 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -325.093422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.093422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.093422 (E_RNA) where: Base-Base interactions energy: -216.189 where: short stacking energy: -84.263 Base-Backbone interact. energy: -0.813 local terms energy: -108.090624 where: bonds (distance) C4'-P energy: -19.574 bonds (distance) P-C4' energy: -21.871 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -14.863 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -368.115863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.115863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.115863 (E_RNA) where: Base-Base interactions energy: -246.897 where: short stacking energy: -108.159 Base-Backbone interact. energy: -1.208 local terms energy: -120.010818 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -30.417 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: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -329.763590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.763590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.763590 (E_RNA) where: Base-Base interactions energy: -226.142 where: short stacking energy: -96.781 Base-Backbone interact. energy: -0.149 local terms energy: -103.472985 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -11.848 tors. eta vs tors. theta energy: -28.471 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: 6 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -121.970172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.970172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.970172 (E_RNA) where: Base-Base interactions energy: -45.231 where: short stacking energy: -33.154 Base-Backbone interact. energy: -0.479 local terms energy: -76.260497 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -22.797 flat angles P-C4'-P energy: -14.235 tors. eta vs tors. theta energy: 2.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -116.900800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.900800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.900800 (E_RNA) where: Base-Base interactions energy: -45.713 where: short stacking energy: -41.730 Base-Backbone interact. energy: -0.636 local terms energy: -70.552680 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -16.186 flat angles P-C4'-P energy: -9.404 tors. eta vs tors. theta energy: 0.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -103.521923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.521923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.521923 (E_RNA) where: Base-Base interactions energy: -39.221 where: short stacking energy: -24.853 Base-Backbone interact. energy: -0.166 local terms energy: -64.135235 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -18.656 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: -1.583 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: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -395.542910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.542910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.542910 (E_RNA) where: Base-Base interactions energy: -273.238 where: short stacking energy: -123.979 Base-Backbone interact. energy: -0.004 local terms energy: -122.300215 where: bonds (distance) C4'-P energy: -21.654 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -23.169 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -388.914219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.914219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.914219 (E_RNA) where: Base-Base interactions energy: -266.092 where: short stacking energy: -119.503 Base-Backbone interact. energy: -0.001 local terms energy: -122.821445 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.565 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -34.795 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: 7 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -372.471511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.471511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.471511 (E_RNA) where: Base-Base interactions energy: -260.474 where: short stacking energy: -106.649 Base-Backbone interact. energy: -0.208 local terms energy: -111.789286 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -22.642 flat angles C4'-P-C4' energy: -18.728 flat angles P-C4'-P energy: -16.656 tors. eta vs tors. theta energy: -29.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -336.090000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.090000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.090000 (E_RNA) where: Base-Base interactions energy: -239.424 where: short stacking energy: -93.858 Base-Backbone interact. energy: -0.244 local terms energy: -96.421408 where: bonds (distance) C4'-P energy: -24.159 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -21.231 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -24.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -326.850009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.850009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.850009 (E_RNA) where: Base-Base interactions energy: -217.825 where: short stacking energy: -88.124 Base-Backbone interact. energy: 0.508 local terms energy: -109.533265 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -22.520 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -13.841 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: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -361.030822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.030822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.030822 (E_RNA) where: Base-Base interactions energy: -234.331 where: short stacking energy: -111.545 Base-Backbone interact. energy: -0.080 local terms energy: -126.619794 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -37.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -311.834708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.834708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.834708 (E_RNA) where: Base-Base interactions energy: -201.187 where: short stacking energy: -83.421 Base-Backbone interact. energy: -0.562 local terms energy: -110.085885 where: bonds (distance) C4'-P energy: -16.785 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.741 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -26.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -115.375702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.375702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.375702 (E_RNA) where: Base-Base interactions energy: -44.360 where: short stacking energy: -28.299 Base-Backbone interact. energy: -1.470 local terms energy: -69.545613 where: bonds (distance) C4'-P energy: -16.886 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -15.502 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: 0.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -114.317087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.317087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.317087 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -33.486 Base-Backbone interact. energy: 0.012 local terms energy: -68.223924 where: bonds (distance) C4'-P energy: -19.062 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -8.638 tors. eta vs tors. theta energy: 7.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -110.287708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.287708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.287708 (E_RNA) where: Base-Base interactions energy: -33.502 where: short stacking energy: -29.901 Base-Backbone interact. energy: -0.532 local terms energy: -76.254550 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -16.265 flat angles P-C4'-P energy: -9.473 tors. eta vs tors. theta energy: -3.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -395.838909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.838909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.838909 (E_RNA) where: Base-Base interactions energy: -267.910 where: short stacking energy: -120.122 Base-Backbone interact. energy: -0.007 local terms energy: -127.922090 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -22.024 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: 10 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -386.328615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.328615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.328615 (E_RNA) where: Base-Base interactions energy: -264.477 where: short stacking energy: -115.571 Base-Backbone interact. energy: -0.100 local terms energy: -121.751526 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -33.318 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: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -368.267164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.267164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.267164 (E_RNA) where: Base-Base interactions energy: -252.555 where: short stacking energy: -108.151 Base-Backbone interact. energy: -0.021 local terms energy: -115.691486 where: bonds (distance) C4'-P energy: -19.022 bonds (distance) P-C4' energy: -23.257 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -31.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -328.815242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.815242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.815242 (E_RNA) where: Base-Base interactions energy: -224.021 where: short stacking energy: -84.187 Base-Backbone interact. energy: -0.289 local terms energy: -104.505778 where: bonds (distance) C4'-P energy: -17.162 bonds (distance) P-C4' energy: -19.152 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -29.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -361.626107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.626107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.626107 (E_RNA) where: Base-Base interactions energy: -252.798 where: short stacking energy: -107.537 Base-Backbone interact. energy: -0.705 local terms energy: -108.123298 where: bonds (distance) C4'-P energy: -17.915 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -33.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -322.332931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.332931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.332931 (E_RNA) where: Base-Base interactions energy: -220.362 where: short stacking energy: -91.457 Base-Backbone interact. energy: -0.151 local terms energy: -101.820344 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -12.225 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -308.579751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.579751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.579751 (E_RNA) where: Base-Base interactions energy: -204.663 where: short stacking energy: -86.158 Base-Backbone interact. energy: -0.044 local terms energy: -103.872550 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -25.972 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: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -124.580505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.580505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.580505 (E_RNA) where: Base-Base interactions energy: -58.731 where: short stacking energy: -17.897 Base-Backbone interact. energy: -1.270 local terms energy: -64.579996 where: bonds (distance) C4'-P energy: -18.711 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -17.723 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: 8.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -117.336934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.336934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.336934 (E_RNA) where: Base-Base interactions energy: -50.971 where: short stacking energy: -29.775 Base-Backbone interact. energy: -0.445 local terms energy: -65.921040 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -23.746 flat angles P-C4'-P energy: -10.905 tors. eta vs tors. theta energy: 5.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -99.683147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.683147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.683147 (E_RNA) where: Base-Base interactions energy: -36.905 where: short stacking energy: -23.757 Base-Backbone interact. energy: -0.479 local terms energy: -62.299589 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -19.294 flat angles P-C4'-P energy: -8.445 tors. eta vs tors. theta energy: 7.793 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: 9 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -394.747706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747706 (E_RNA) where: Base-Base interactions energy: -275.563 where: short stacking energy: -114.432 Base-Backbone interact. energy: -0.004 local terms energy: -119.181125 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -14.385 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: 7 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -383.836235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.836235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.836235 (E_RNA) where: Base-Base interactions energy: -265.865 where: short stacking energy: -113.911 Base-Backbone interact. energy: -0.261 local terms energy: -117.710031 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -22.547 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -34.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -377.993524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.993524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.993524 (E_RNA) where: Base-Base interactions energy: -252.962 where: short stacking energy: -112.076 Base-Backbone interact. energy: -0.010 local terms energy: -125.021699 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -22.954 flat angles P-C4'-P energy: -20.718 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: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -364.922691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.922691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.922691 (E_RNA) where: Base-Base interactions energy: -251.442 where: short stacking energy: -113.630 Base-Backbone interact. energy: -0.216 local terms energy: -113.264174 where: bonds (distance) C4'-P energy: -13.949 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -34.616 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: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -325.220961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.220961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.220961 (E_RNA) where: Base-Base interactions energy: -217.823 where: short stacking energy: -86.413 Base-Backbone interact. energy: 0.341 local terms energy: -107.739000 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -13.441 tors. eta vs tors. theta energy: -28.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -304.063475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.063475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.063475 (E_RNA) where: Base-Base interactions energy: -205.501 where: short stacking energy: -77.663 Base-Backbone interact. energy: 0.625 local terms energy: -99.187833 where: bonds (distance) C4'-P energy: -18.657 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.618 tors. eta vs tors. theta energy: -17.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -313.219842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.219842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.219842 (E_RNA) where: Base-Base interactions energy: -229.625 where: short stacking energy: -87.520 Base-Backbone interact. energy: -0.532 local terms energy: -83.063553 where: bonds (distance) C4'-P energy: -18.709 bonds (distance) P-C4' energy: -12.063 flat angles C4'-P-C4' energy: -19.371 flat angles P-C4'-P energy: -9.317 tors. eta vs tors. theta energy: -23.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -126.436785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.436785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.436785 (E_RNA) where: Base-Base interactions energy: -51.507 where: short stacking energy: -37.227 Base-Backbone interact. energy: -0.795 local terms energy: -74.134467 where: bonds (distance) C4'-P energy: -19.411 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -16.042 flat angles P-C4'-P energy: -12.940 tors. eta vs tors. theta energy: 0.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -112.173262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.173262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.173262 (E_RNA) where: Base-Base interactions energy: -39.957 where: short stacking energy: -32.610 Base-Backbone interact. energy: -0.423 local terms energy: -71.793290 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -24.562 flat angles C4'-P-C4' energy: -14.252 flat angles P-C4'-P energy: -5.163 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: 10, replica: 6 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -116.263177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.263177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.263177 (E_RNA) where: Base-Base interactions energy: -50.078 where: short stacking energy: -27.092 Base-Backbone interact. energy: 0.568 local terms energy: -66.753489 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -9.361 flat angles P-C4'-P energy: -10.880 tors. eta vs tors. theta energy: -1.053 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: 9 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -391.151078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.151078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.151078 (E_RNA) where: Base-Base interactions energy: -267.139 where: short stacking energy: -122.408 Base-Backbone interact. energy: 0.904 local terms energy: -124.916381 where: bonds (distance) C4'-P energy: -18.658 bonds (distance) P-C4' energy: -24.876 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -15.536 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -374.503452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.503452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.503452 (E_RNA) where: Base-Base interactions energy: -256.671 where: short stacking energy: -111.116 Base-Backbone interact. energy: -0.002 local terms energy: -117.829800 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -29.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -384.889542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.889542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.889542 (E_RNA) where: Base-Base interactions energy: -257.017 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.861 local terms energy: -127.011059 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -36.982 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: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -374.342508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.342508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.342508 (E_RNA) where: Base-Base interactions energy: -257.970 where: short stacking energy: -115.650 Base-Backbone interact. energy: -1.138 local terms energy: -115.233843 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -22.470 flat angles C4'-P-C4' energy: -21.513 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -34.107 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: 176 Temperature: 1.100000 Total energy: -312.339088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.339088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.339088 (E_RNA) where: Base-Base interactions energy: -204.996 where: short stacking energy: -95.540 Base-Backbone interact. energy: -1.178 local terms energy: -106.164391 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -21.021 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -12.062 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: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -324.148442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.148442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.148442 (E_RNA) where: Base-Base interactions energy: -224.579 where: short stacking energy: -99.305 Base-Backbone interact. energy: -0.445 local terms energy: -99.123902 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -11.998 flat angles C4'-P-C4' energy: -20.698 flat angles P-C4'-P energy: -18.294 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -297.237325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.237325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.237325 (E_RNA) where: Base-Base interactions energy: -194.581 where: short stacking energy: -75.082 Base-Backbone interact. energy: -0.392 local terms energy: -102.264240 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -22.906 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -19.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -127.901964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.901964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.901964 (E_RNA) where: Base-Base interactions energy: -44.317 where: short stacking energy: -44.317 Base-Backbone interact. energy: 0.175 local terms energy: -83.759749 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -15.420 flat angles C4'-P-C4' energy: -20.472 flat angles P-C4'-P energy: -16.735 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: 9, replica: 1 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -125.639322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.639322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.639322 (E_RNA) where: Base-Base interactions energy: -53.894 where: short stacking energy: -41.281 Base-Backbone interact. energy: -1.026 local terms energy: -70.718805 where: bonds (distance) C4'-P energy: -12.022 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -18.028 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -4.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -108.198879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.198879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.198879 (E_RNA) where: Base-Base interactions energy: -41.271 where: short stacking energy: -20.871 Base-Backbone interact. energy: -1.564 local terms energy: -65.364323 where: bonds (distance) C4'-P energy: -14.418 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -17.883 flat angles P-C4'-P energy: -11.630 tors. eta vs tors. theta energy: -0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -393.096081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.096081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.096081 (E_RNA) where: Base-Base interactions energy: -262.016 where: short stacking energy: -119.276 Base-Backbone interact. energy: -0.280 local terms energy: -130.800875 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -38.220 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: 3 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -394.461544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.461544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.461544 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -129.805 Base-Backbone interact. energy: -0.629 local terms energy: -123.782094 where: bonds (distance) C4'-P energy: -17.820 bonds (distance) P-C4' energy: -23.121 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -38.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -379.339838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.339838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.339838 (E_RNA) where: Base-Base interactions energy: -261.094 where: short stacking energy: -107.116 Base-Backbone interact. energy: -0.008 local terms energy: -118.237442 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -361.097518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.097518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.097518 (E_RNA) where: Base-Base interactions energy: -246.543 where: short stacking energy: -112.865 Base-Backbone interact. energy: -0.640 local terms energy: -113.915059 where: bonds (distance) C4'-P energy: -22.596 bonds (distance) P-C4' energy: -15.740 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -325.994416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.994416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.994416 (E_RNA) where: Base-Base interactions energy: -211.111 where: short stacking energy: -94.429 Base-Backbone interact. energy: 0.161 local terms energy: -115.044424 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -23.043 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -28.130 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: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -323.168152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.168152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.168152 (E_RNA) where: Base-Base interactions energy: -221.116 where: short stacking energy: -89.794 Base-Backbone interact. energy: -0.035 local terms energy: -102.016992 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -19.923 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -23.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -312.187235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.187235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.187235 (E_RNA) where: Base-Base interactions energy: -209.036 where: short stacking energy: -87.018 Base-Backbone interact. energy: -0.631 local terms energy: -102.519930 where: bonds (distance) C4'-P energy: -21.133 bonds (distance) P-C4' energy: -21.952 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -23.857 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -119.463297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.463297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.463297 (E_RNA) where: Base-Base interactions energy: -42.639 where: short stacking energy: -32.850 Base-Backbone interact. energy: -1.226 local terms energy: -75.598248 where: bonds (distance) C4'-P energy: -22.846 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -15.702 flat angles P-C4'-P energy: -10.862 tors. eta vs tors. theta energy: -4.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -114.348905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.348905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.348905 (E_RNA) where: Base-Base interactions energy: -43.940 where: short stacking energy: -38.212 Base-Backbone interact. energy: 0.266 local terms energy: -70.674933 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -22.467 flat angles C4'-P-C4' energy: -15.159 flat angles P-C4'-P energy: -14.433 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: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -114.468265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.468265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.468265 (E_RNA) where: Base-Base interactions energy: -58.386 where: short stacking energy: -37.566 Base-Backbone interact. energy: -1.014 local terms energy: -55.068637 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -16.971 flat angles C4'-P-C4' energy: -14.928 flat angles P-C4'-P energy: -8.041 tors. eta vs tors. theta energy: 2.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -392.977633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.977633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.977633 (E_RNA) where: Base-Base interactions energy: -271.260 where: short stacking energy: -120.090 Base-Backbone interact. energy: -0.641 local terms energy: -121.076683 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -23.499 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -16.560 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: 2, replica: 9 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -377.071224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.071224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.071224 (E_RNA) where: Base-Base interactions energy: -252.914 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.002 local terms energy: -124.154958 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -35.293 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: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -368.033058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.033058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.033058 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -117.190 Base-Backbone interact. energy: -0.026 local terms energy: -111.386421 where: bonds (distance) C4'-P energy: -14.756 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -16.866 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: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -367.189629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.189629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.189629 (E_RNA) where: Base-Base interactions energy: -248.580 where: short stacking energy: -106.410 Base-Backbone interact. energy: -0.096 local terms energy: -118.513750 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -21.065 flat angles C4'-P-C4' energy: -25.392 flat angles P-C4'-P energy: -17.583 tors. eta vs tors. theta energy: -31.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -323.775016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.775016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.775016 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -97.430 Base-Backbone interact. energy: -0.016 local terms energy: -103.519659 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -10.100 flat angles C4'-P-C4' energy: -23.075 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -28.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -317.906169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.906169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.906169 (E_RNA) where: Base-Base interactions energy: -216.824 where: short stacking energy: -82.316 Base-Backbone interact. energy: -0.153 local terms energy: -100.928702 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -18.212 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -15.299 tors. eta vs tors. theta energy: -23.120 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: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -324.317367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.317367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.317367 (E_RNA) where: Base-Base interactions energy: -222.525 where: short stacking energy: -92.775 Base-Backbone interact. energy: -0.421 local terms energy: -101.371711 where: bonds (distance) C4'-P energy: -15.780 bonds (distance) P-C4' energy: -21.713 flat angles C4'-P-C4' energy: -24.104 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -28.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -114.284283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.284283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.284283 (E_RNA) where: Base-Base interactions energy: -40.963 where: short stacking energy: -34.742 Base-Backbone interact. energy: 0.754 local terms energy: -74.075319 where: bonds (distance) C4'-P energy: -20.397 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: 1.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -112.205603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.205603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.205603 (E_RNA) where: Base-Base interactions energy: -40.205 where: short stacking energy: -38.614 Base-Backbone interact. energy: -0.991 local terms energy: -71.009504 where: bonds (distance) C4'-P energy: -23.012 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -7.890 flat angles P-C4'-P energy: -11.223 tors. eta vs tors. theta energy: -6.651 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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -102.717534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.717534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.717534 (E_RNA) where: Base-Base interactions energy: -39.789 where: short stacking energy: -39.589 Base-Backbone interact. energy: 0.993 local terms energy: -63.921549 where: bonds (distance) C4'-P energy: -17.646 bonds (distance) P-C4' energy: -15.065 flat angles C4'-P-C4' energy: -22.533 flat angles P-C4'-P energy: -7.446 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: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -393.991044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.991044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.991044 (E_RNA) where: Base-Base interactions energy: -258.908 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.703 local terms energy: -134.379867 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -18.789 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: 9 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -381.976662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.976662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.976662 (E_RNA) where: Base-Base interactions energy: -265.274 where: short stacking energy: -114.505 Base-Backbone interact. energy: -0.002 local terms energy: -116.700720 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -16.328 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: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -383.205366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.205366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.205366 (E_RNA) where: Base-Base interactions energy: -256.765 where: short stacking energy: -119.142 Base-Backbone interact. energy: -0.126 local terms energy: -126.314639 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -361.961268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.961268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.961268 (E_RNA) where: Base-Base interactions energy: -248.600 where: short stacking energy: -108.751 Base-Backbone interact. energy: -0.660 local terms energy: -112.701717 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -25.420 flat angles C4'-P-C4' energy: -19.852 flat angles P-C4'-P energy: -12.367 tors. eta vs tors. theta energy: -33.806 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: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -356.331919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.331919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.331919 (E_RNA) where: Base-Base interactions energy: -241.483 where: short stacking energy: -102.077 Base-Backbone interact. energy: -0.224 local terms energy: -114.624989 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -20.971 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -321.636837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.636837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.636837 (E_RNA) where: Base-Base interactions energy: -213.960 where: short stacking energy: -87.489 Base-Backbone interact. energy: -0.403 local terms energy: -107.273659 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -18.989 flat angles P-C4'-P energy: -19.967 tors. eta vs tors. theta energy: -26.105 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: 4 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -310.781168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.781168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.781168 (E_RNA) where: Base-Base interactions energy: -215.605 where: short stacking energy: -88.294 Base-Backbone interact. energy: 0.596 local terms energy: -95.772533 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -15.985 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -24.583 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: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -116.522588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.522588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.522588 (E_RNA) where: Base-Base interactions energy: -44.560 where: short stacking energy: -40.847 Base-Backbone interact. energy: -0.115 local terms energy: -71.847536 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -4.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -128.417207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.417207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.417207 (E_RNA) where: Base-Base interactions energy: -46.711 where: short stacking energy: -31.479 Base-Backbone interact. energy: -0.111 local terms energy: -81.595616 where: bonds (distance) C4'-P energy: -17.785 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -3.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -119.780505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.780505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.780505 (E_RNA) where: Base-Base interactions energy: -44.733 where: short stacking energy: -44.733 Base-Backbone interact. energy: -0.229 local terms energy: -74.818077 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -375.339068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.339068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.339068 (E_RNA) where: Base-Base interactions energy: -254.428 where: short stacking energy: -112.756 Base-Backbone interact. energy: -0.639 local terms energy: -120.272832 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -22.325 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -387.830999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.830999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.830999 (E_RNA) where: Base-Base interactions energy: -259.141 where: short stacking energy: -126.945 Base-Backbone interact. energy: -0.043 local terms energy: -128.646985 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -19.648 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -376.571364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.571364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.571364 (E_RNA) where: Base-Base interactions energy: -261.292 where: short stacking energy: -122.092 Base-Backbone interact. energy: -0.389 local terms energy: -114.891072 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -18.647 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: 4, replica: 2 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -368.182731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.182731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.182731 (E_RNA) where: Base-Base interactions energy: -248.859 where: short stacking energy: -109.749 Base-Backbone interact. energy: 0.853 local terms energy: -120.176310 where: bonds (distance) C4'-P energy: -21.039 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -19.123 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: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -354.540008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.540008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.540008 (E_RNA) where: Base-Base interactions energy: -242.890 where: short stacking energy: -101.075 Base-Backbone interact. energy: -0.044 local terms energy: -111.605040 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -18.758 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: -34.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -318.993807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.993807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.993807 (E_RNA) where: Base-Base interactions energy: -218.310 where: short stacking energy: -81.930 Base-Backbone interact. energy: -0.408 local terms energy: -100.276404 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -20.341 flat angles P-C4'-P energy: -11.930 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: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -276.039231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.039231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.039231 (E_RNA) where: Base-Base interactions energy: -179.812 where: short stacking energy: -69.968 Base-Backbone interact. energy: -0.495 local terms energy: -95.731901 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -22.240 flat angles P-C4'-P energy: -14.708 tors. eta vs tors. theta energy: -15.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -134.152993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.152993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.152993 (E_RNA) where: Base-Base interactions energy: -63.554 where: short stacking energy: -48.301 Base-Backbone interact. energy: -0.918 local terms energy: -69.680966 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -15.882 flat angles C4'-P-C4' energy: -19.593 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: 0.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -129.075762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.075762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.075762 (E_RNA) where: Base-Base interactions energy: -54.212 where: short stacking energy: -42.817 Base-Backbone interact. energy: -0.121 local terms energy: -74.742686 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -18.666 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -6.700 tors. eta vs tors. theta energy: -6.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -102.333178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.333178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.333178 (E_RNA) where: Base-Base interactions energy: -41.453 where: short stacking energy: -36.475 Base-Backbone interact. energy: -0.136 local terms energy: -60.744404 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -18.525 flat angles P-C4'-P energy: -5.919 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -381.571637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.571637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.571637 (E_RNA) where: Base-Base interactions energy: -263.625 where: short stacking energy: -109.650 Base-Backbone interact. energy: -0.001 local terms energy: -117.945135 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -13.140 tors. eta vs tors. theta energy: -34.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -375.607003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.607003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607003 (E_RNA) where: Base-Base interactions energy: -258.249 where: short stacking energy: -109.306 Base-Backbone interact. energy: -0.002 local terms energy: -117.355978 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -16.654 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: 3, replica: 3 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -378.818345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.818345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.818345 (E_RNA) where: Base-Base interactions energy: -252.179 where: short stacking energy: -112.279 Base-Backbone interact. energy: -0.001 local terms energy: -126.638894 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -37.342 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: 2 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -377.985423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.985423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.985423 (E_RNA) where: Base-Base interactions energy: -250.927 where: short stacking energy: -112.442 Base-Backbone interact. energy: -1.042 local terms energy: -126.016438 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -324.953227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.953227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.953227 (E_RNA) where: Base-Base interactions energy: -213.980 where: short stacking energy: -91.504 Base-Backbone interact. energy: -0.032 local terms energy: -110.940945 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -25.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -289.651376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.651376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.651376 (E_RNA) where: Base-Base interactions energy: -196.051 where: short stacking energy: -70.329 Base-Backbone interact. energy: -0.358 local terms energy: -93.242778 where: bonds (distance) C4'-P energy: -23.227 bonds (distance) P-C4' energy: -19.598 flat angles C4'-P-C4' energy: -14.983 flat angles P-C4'-P energy: -14.340 tors. eta vs tors. theta energy: -21.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -291.165473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.165473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.165473 (E_RNA) where: Base-Base interactions energy: -208.913 where: short stacking energy: -77.349 Base-Backbone interact. energy: -0.505 local terms energy: -81.747562 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -16.169 flat angles C4'-P-C4' energy: -20.053 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -19.460 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: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -113.005310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.005310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.005310 (E_RNA) where: Base-Base interactions energy: -28.187 where: short stacking energy: -29.387 Base-Backbone interact. energy: -1.493 local terms energy: -83.325154 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: 5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -116.959082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.959082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.959082 (E_RNA) where: Base-Base interactions energy: -49.280 where: short stacking energy: -28.868 Base-Backbone interact. energy: -0.574 local terms energy: -67.105342 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -19.925 flat angles C4'-P-C4' energy: -15.099 flat angles P-C4'-P energy: -6.914 tors. eta vs tors. theta energy: -1.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -109.343669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.343669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.343669 (E_RNA) where: Base-Base interactions energy: -37.308 where: short stacking energy: -33.778 Base-Backbone interact. energy: -0.568 local terms energy: -71.468040 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -10.919 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: 0.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -397.019242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.019242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.019242 (E_RNA) where: Base-Base interactions energy: -268.436 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.635 local terms energy: -127.948819 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -36.518 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: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -380.739977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.739977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.739977 (E_RNA) where: Base-Base interactions energy: -256.827 where: short stacking energy: -111.665 Base-Backbone interact. energy: -0.113 local terms energy: -123.799992 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -16.067 tors. eta vs tors. theta energy: -34.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -375.317196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.317196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.317196 (E_RNA) where: Base-Base interactions energy: -260.125 where: short stacking energy: -114.244 Base-Backbone interact. energy: -0.033 local terms energy: -115.159331 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -14.387 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -17.666 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -368.067767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.067767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.067767 (E_RNA) where: Base-Base interactions energy: -248.548 where: short stacking energy: -111.426 Base-Backbone interact. energy: -0.242 local terms energy: -119.278040 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -14.643 tors. eta vs tors. theta energy: -35.243 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: 7 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -319.862577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.862577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.862577 (E_RNA) where: Base-Base interactions energy: -209.736 where: short stacking energy: -91.238 Base-Backbone interact. energy: -0.089 local terms energy: -110.037504 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -24.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -285.472408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.472408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.472408 (E_RNA) where: Base-Base interactions energy: -197.613 where: short stacking energy: -86.557 Base-Backbone interact. energy: -0.168 local terms energy: -87.691830 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -17.680 flat angles C4'-P-C4' energy: -19.402 flat angles P-C4'-P energy: -12.504 tors. eta vs tors. theta energy: -17.668 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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -291.884689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.884689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.884689 (E_RNA) where: Base-Base interactions energy: -207.023 where: short stacking energy: -87.302 Base-Backbone interact. energy: -0.638 local terms energy: -84.224038 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -18.033 flat angles P-C4'-P energy: -11.823 tors. eta vs tors. theta energy: -15.496 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: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -123.970429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.970429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.970429 (E_RNA) where: Base-Base interactions energy: -49.326 where: short stacking energy: -47.461 Base-Backbone interact. energy: -0.171 local terms energy: -74.472709 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -25.147 flat angles C4'-P-C4' energy: -16.821 flat angles P-C4'-P energy: -10.984 tors. eta vs tors. theta energy: -6.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -107.605014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.605014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.605014 (E_RNA) where: Base-Base interactions energy: -43.474 where: short stacking energy: -43.080 Base-Backbone interact. energy: -0.226 local terms energy: -63.904603 where: bonds (distance) C4'-P energy: -19.887 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -15.920 flat angles P-C4'-P energy: -0.420 tors. eta vs tors. theta energy: -8.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -119.355074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.355074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.355074 (E_RNA) where: Base-Base interactions energy: -30.273 where: short stacking energy: -25.984 Base-Backbone interact. energy: -0.889 local terms energy: -88.193729 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -392.256702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.256702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.256702 (E_RNA) where: Base-Base interactions energy: -264.172 where: short stacking energy: -118.169 Base-Backbone interact. energy: -0.001 local terms energy: -128.083902 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -24.449 flat angles P-C4'-P energy: -16.408 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -388.743656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.743656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.743656 (E_RNA) where: Base-Base interactions energy: -259.235 where: short stacking energy: -111.081 Base-Backbone interact. energy: -0.488 local terms energy: -129.020740 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -25.564 flat angles C4'-P-C4' energy: -23.706 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -374.841181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.841181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.841181 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -108.279 Base-Backbone interact. energy: 0.421 local terms energy: -118.605708 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -18.999 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -366.806096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.806096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.806096 (E_RNA) where: Base-Base interactions energy: -252.062 where: short stacking energy: -113.958 Base-Backbone interact. energy: 0.999 local terms energy: -115.742657 where: bonds (distance) C4'-P energy: -17.467 bonds (distance) P-C4' energy: -24.679 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -34.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -347.839952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.839952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.839952 (E_RNA) where: Base-Base interactions energy: -237.879 where: short stacking energy: -101.025 Base-Backbone interact. energy: -0.049 local terms energy: -109.912630 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -23.600 flat angles P-C4'-P energy: -13.946 tors. eta vs tors. theta energy: -30.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -311.326014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.326014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.326014 (E_RNA) where: Base-Base interactions energy: -208.064 where: short stacking energy: -82.687 Base-Backbone interact. energy: -0.926 local terms energy: -102.335307 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -16.207 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -25.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -286.617373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.617373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.617373 (E_RNA) where: Base-Base interactions energy: -185.880 where: short stacking energy: -76.470 Base-Backbone interact. energy: -1.123 local terms energy: -99.614371 where: bonds (distance) C4'-P energy: -20.883 bonds (distance) P-C4' energy: -20.567 flat angles C4'-P-C4' energy: -22.005 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -23.056 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: 8 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -117.227378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.227378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.227378 (E_RNA) where: Base-Base interactions energy: -53.482 where: short stacking energy: -37.531 Base-Backbone interact. energy: -0.540 local terms energy: -63.205570 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -14.747 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: 2.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -115.979817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.979817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.979817 (E_RNA) where: Base-Base interactions energy: -39.996 where: short stacking energy: -39.761 Base-Backbone interact. energy: -0.338 local terms energy: -75.646076 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -21.307 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -11.508 tors. eta vs tors. theta energy: -4.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -104.613682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.613682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.613682 (E_RNA) where: Base-Base interactions energy: -41.131 where: short stacking energy: -38.708 Base-Backbone interact. energy: -0.216 local terms energy: -63.267267 where: bonds (distance) C4'-P energy: -19.647 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -16.187 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -394.060757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.060757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.060757 (E_RNA) where: Base-Base interactions energy: -272.333 where: short stacking energy: -117.755 Base-Backbone interact. energy: -0.222 local terms energy: -121.506144 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.623 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -381.776868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.776868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.776868 (E_RNA) where: Base-Base interactions energy: -263.990 where: short stacking energy: -116.366 Base-Backbone interact. energy: 0.453 local terms energy: -118.240584 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -33.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -377.581018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.581018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.581018 (E_RNA) where: Base-Base interactions energy: -259.314 where: short stacking energy: -119.656 Base-Backbone interact. energy: -0.005 local terms energy: -118.261980 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -15.357 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -19.086 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: 4, replica: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -365.075344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.075344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.075344 (E_RNA) where: Base-Base interactions energy: -246.652 where: short stacking energy: -106.582 Base-Backbone interact. energy: -0.094 local terms energy: -118.329752 where: bonds (distance) C4'-P energy: -20.328 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -34.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -365.400836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.400836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.400836 (E_RNA) where: Base-Base interactions energy: -255.641 where: short stacking energy: -110.557 Base-Backbone interact. energy: -0.003 local terms energy: -109.756631 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.802 flat angles C4'-P-C4' energy: -20.656 flat angles P-C4'-P energy: -12.622 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: 5 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -312.793479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.793479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.793479 (E_RNA) where: Base-Base interactions energy: -210.082 where: short stacking energy: -96.743 Base-Backbone interact. energy: -0.169 local terms energy: -102.542692 where: bonds (distance) C4'-P energy: -17.372 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -24.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -315.689132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.689132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.689132 (E_RNA) where: Base-Base interactions energy: -204.508 where: short stacking energy: -90.086 Base-Backbone interact. energy: -0.122 local terms energy: -111.059084 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -22.940 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -23.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -125.168646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.168646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.168646 (E_RNA) where: Base-Base interactions energy: -61.000 where: short stacking energy: -49.836 Base-Backbone interact. energy: -0.283 local terms energy: -63.885781 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -10.063 flat angles P-C4'-P energy: -7.823 tors. eta vs tors. theta energy: -8.518 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: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -168.568025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.568025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.568025 (E_RNA) where: Base-Base interactions energy: -84.443 where: short stacking energy: -37.975 Base-Backbone interact. energy: 0.571 local terms energy: -84.696561 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -23.894 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -1.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -121.859352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.859352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.859352 (E_RNA) where: Base-Base interactions energy: -47.299 where: short stacking energy: -44.678 Base-Backbone interact. energy: -0.030 local terms energy: -74.530411 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -10.109 flat angles P-C4'-P energy: -12.254 tors. eta vs tors. theta energy: -10.670 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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -411.577770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.577770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.577770 (E_RNA) where: Base-Base interactions energy: -283.403 where: short stacking energy: -125.438 Base-Backbone interact. energy: 2.189 local terms energy: -130.363937 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -19.033 tors. eta vs tors. theta energy: -36.205 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: 2 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -390.038843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.038843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.038843 (E_RNA) where: Base-Base interactions energy: -266.623 where: short stacking energy: -112.458 Base-Backbone interact. energy: -0.076 local terms energy: -123.339691 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -22.921 flat angles C4'-P-C4' energy: -25.844 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -35.814 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: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -379.552365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.552365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.552365 (E_RNA) where: Base-Base interactions energy: -249.735 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.342 local terms energy: -129.475715 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -37.590 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: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -363.673807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.673807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.673807 (E_RNA) where: Base-Base interactions energy: -255.146 where: short stacking energy: -115.369 Base-Backbone interact. energy: -0.384 local terms energy: -108.144407 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -16.576 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: 5, replica: 7 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -363.080828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.080828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.080828 (E_RNA) where: Base-Base interactions energy: -247.928 where: short stacking energy: -112.422 Base-Backbone interact. energy: -0.076 local terms energy: -115.077085 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -33.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -304.778852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.778852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.778852 (E_RNA) where: Base-Base interactions energy: -216.990 where: short stacking energy: -92.980 Base-Backbone interact. energy: 1.007 local terms energy: -88.795809 where: bonds (distance) C4'-P energy: -14.451 bonds (distance) P-C4' energy: -13.996 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -293.130077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.130077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.130077 (E_RNA) where: Base-Base interactions energy: -186.908 where: short stacking energy: -82.074 Base-Backbone interact. energy: -0.473 local terms energy: -105.749426 where: bonds (distance) C4'-P energy: -23.088 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -13.841 tors. eta vs tors. theta energy: -21.201 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: 6 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -185.421574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.421574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.421574 (E_RNA) where: Base-Base interactions energy: -107.778 where: short stacking energy: -58.658 Base-Backbone interact. energy: -0.108 local terms energy: -77.535677 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -19.589 flat angles C4'-P-C4' energy: -15.738 flat angles P-C4'-P energy: -12.050 tors. eta vs tors. theta energy: -9.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -126.780171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.780171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.780171 (E_RNA) where: Base-Base interactions energy: -52.433 where: short stacking energy: -51.638 Base-Backbone interact. energy: -1.300 local terms energy: -73.046679 where: bonds (distance) C4'-P energy: -15.901 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -18.158 flat angles P-C4'-P energy: -10.876 tors. eta vs tors. theta energy: -5.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -104.210328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.210328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.210328 (E_RNA) where: Base-Base interactions energy: -30.494 where: short stacking energy: -25.210 Base-Backbone interact. energy: -0.501 local terms energy: -73.215109 where: bonds (distance) C4'-P energy: -18.057 bonds (distance) P-C4' energy: -17.775 flat angles C4'-P-C4' energy: -20.455 flat angles P-C4'-P energy: -12.595 tors. eta vs tors. theta energy: -4.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -389.483018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.483018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.483018 (E_RNA) where: Base-Base interactions energy: -263.882 where: short stacking energy: -119.135 Base-Backbone interact. energy: -0.817 local terms energy: -124.784575 where: bonds (distance) C4'-P energy: -19.945 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -19.635 tors. eta vs tors. theta energy: -37.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -400.682428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.682428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.682428 (E_RNA) where: Base-Base interactions energy: -275.516 where: short stacking energy: -115.578 Base-Backbone interact. energy: -0.002 local terms energy: -125.164032 where: bonds (distance) C4'-P energy: -22.104 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -31.804 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: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -381.350055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.350055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.350055 (E_RNA) where: Base-Base interactions energy: -257.888 where: short stacking energy: -116.773 Base-Backbone interact. energy: -0.224 local terms energy: -123.238292 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -21.937 flat angles P-C4'-P energy: -19.066 tors. eta vs tors. theta energy: -35.705 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -372.234428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.234428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.234428 (E_RNA) where: Base-Base interactions energy: -245.708 where: short stacking energy: -110.996 Base-Backbone interact. energy: -0.106 local terms energy: -126.419939 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -33.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -356.381302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.381302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.381302 (E_RNA) where: Base-Base interactions energy: -237.411 where: short stacking energy: -99.411 Base-Backbone interact. energy: -0.045 local terms energy: -118.925726 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.937 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -31.869 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: 5 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -321.339383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.339383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.339383 (E_RNA) where: Base-Base interactions energy: -217.554 where: short stacking energy: -86.308 Base-Backbone interact. energy: -0.441 local terms energy: -103.344107 where: bonds (distance) C4'-P energy: -20.345 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -300.455617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.455617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.455617 (E_RNA) where: Base-Base interactions energy: -207.375 where: short stacking energy: -94.023 Base-Backbone interact. energy: -0.553 local terms energy: -92.527115 where: bonds (distance) C4'-P energy: -15.288 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -15.504 flat angles P-C4'-P energy: -15.121 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: 6 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -178.849096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.849096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.849096 (E_RNA) where: Base-Base interactions energy: -99.236 where: short stacking energy: -58.112 Base-Backbone interact. energy: -0.605 local terms energy: -79.007858 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -12.265 flat angles C4'-P-C4' energy: -15.620 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -11.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -122.136549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.136549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.136549 (E_RNA) where: Base-Base interactions energy: -58.667 where: short stacking energy: -36.801 Base-Backbone interact. energy: -0.359 local terms energy: -63.110619 where: bonds (distance) C4'-P energy: -15.859 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -12.632 flat angles P-C4'-P energy: -9.388 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -103.757904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.757904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.757904 (E_RNA) where: Base-Base interactions energy: -42.620 where: short stacking energy: -25.852 Base-Backbone interact. energy: -0.190 local terms energy: -60.947982 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -16.549 flat angles C4'-P-C4' energy: -12.649 flat angles P-C4'-P energy: -5.588 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: 187 Temperature: 0.900000 Total energy: -400.207397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.207397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.207397 (E_RNA) where: Base-Base interactions energy: -269.379 where: short stacking energy: -122.966 Base-Backbone interact. energy: -2.144 local terms energy: -128.684876 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -21.718 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: -37.427 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: 10 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -384.732741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.732741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.732741 (E_RNA) where: Base-Base interactions energy: -274.465 where: short stacking energy: -117.098 Base-Backbone interact. energy: 5.947 local terms energy: -116.215029 where: bonds (distance) C4'-P energy: -16.509 bonds (distance) P-C4' energy: -18.008 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -35.247 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: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -377.925033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925033 (E_RNA) where: Base-Base interactions energy: -256.540 where: short stacking energy: -113.851 Base-Backbone interact. energy: -0.007 local terms energy: -121.377956 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -23.725 flat angles P-C4'-P energy: -15.760 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -362.819137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.819137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.819137 (E_RNA) where: Base-Base interactions energy: -250.994 where: short stacking energy: -114.286 Base-Backbone interact. energy: -0.191 local terms energy: -111.633590 where: bonds (distance) C4'-P energy: -14.815 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -10.266 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: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -359.553178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.553178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.553178 (E_RNA) where: Base-Base interactions energy: -248.847 where: short stacking energy: -116.765 Base-Backbone interact. energy: -0.348 local terms energy: -110.358147 where: bonds (distance) C4'-P energy: -17.575 bonds (distance) P-C4' energy: -14.933 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -14.466 tors. eta vs tors. theta energy: -37.074 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: 4 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -311.440669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.440669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.440669 (E_RNA) where: Base-Base interactions energy: -220.192 where: short stacking energy: -84.930 Base-Backbone interact. energy: -0.178 local terms energy: -91.070142 where: bonds (distance) C4'-P energy: -14.645 bonds (distance) P-C4' energy: -15.968 flat angles C4'-P-C4' energy: -20.371 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -22.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -324.617288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.617288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.617288 (E_RNA) where: Base-Base interactions energy: -237.133 where: short stacking energy: -97.060 Base-Backbone interact. energy: -0.242 local terms energy: -87.241848 where: bonds (distance) C4'-P energy: -17.547 bonds (distance) P-C4' energy: -12.912 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -8.900 tors. eta vs tors. theta energy: -26.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -125.783464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.783464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.783464 (E_RNA) where: Base-Base interactions energy: -65.232 where: short stacking energy: -37.549 Base-Backbone interact. energy: 2.259 local terms energy: -62.810497 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -17.785 flat angles P-C4'-P energy: -3.783 tors. eta vs tors. theta energy: 0.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -179.398405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.398405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.398405 (E_RNA) where: Base-Base interactions energy: -106.618 where: short stacking energy: -56.723 Base-Backbone interact. energy: -0.254 local terms energy: -72.526250 where: bonds (distance) C4'-P energy: -14.336 bonds (distance) P-C4' energy: -19.243 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -6.042 tors. eta vs tors. theta energy: -12.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -109.144329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.144329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.144329 (E_RNA) where: Base-Base interactions energy: -38.676 where: short stacking energy: -12.423 Base-Backbone interact. energy: -0.919 local terms energy: -69.549861 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: 7.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -396.485070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.485070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.485070 (E_RNA) where: Base-Base interactions energy: -276.548 where: short stacking energy: -115.739 Base-Backbone interact. energy: 0.761 local terms energy: -120.698031 where: bonds (distance) C4'-P energy: -21.371 bonds (distance) P-C4' energy: -24.166 flat angles C4'-P-C4' energy: -25.047 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -33.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -383.933443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.933443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.933443 (E_RNA) where: Base-Base interactions energy: -254.522 where: short stacking energy: -114.787 Base-Backbone interact. energy: -1.252 local terms energy: -128.158910 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -17.439 tors. eta vs tors. theta energy: -36.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -370.025405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.025405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.025405 (E_RNA) where: Base-Base interactions energy: -252.169 where: short stacking energy: -115.688 Base-Backbone interact. energy: 0.333 local terms energy: -118.190090 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -18.341 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -35.829 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -361.405111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.405111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.405111 (E_RNA) where: Base-Base interactions energy: -247.738 where: short stacking energy: -106.271 Base-Backbone interact. energy: -0.028 local terms energy: -113.639147 where: bonds (distance) C4'-P energy: -16.065 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -30.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -352.794945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.794945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.794945 (E_RNA) where: Base-Base interactions energy: -239.860 where: short stacking energy: -100.805 Base-Backbone interact. energy: -0.561 local terms energy: -112.373929 where: bonds (distance) C4'-P energy: -21.793 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -281.756181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.756181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.756181 (E_RNA) where: Base-Base interactions energy: -187.308 where: short stacking energy: -68.557 Base-Backbone interact. energy: -0.511 local terms energy: -93.937079 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -15.168 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -15.030 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: 7, replica: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -319.549794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.549794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.549794 (E_RNA) where: Base-Base interactions energy: -216.826 where: short stacking energy: -94.219 Base-Backbone interact. energy: -0.293 local terms energy: -102.431347 where: bonds (distance) C4'-P energy: -12.431 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -33.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -142.406550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.406550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.406550 (E_RNA) where: Base-Base interactions energy: -67.595 where: short stacking energy: -41.265 Base-Backbone interact. energy: 0.407 local terms energy: -75.218167 where: bonds (distance) C4'-P energy: -18.012 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -11.236 flat angles P-C4'-P energy: -11.093 tors. eta vs tors. theta energy: -11.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -158.870073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.870073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.870073 (E_RNA) where: Base-Base interactions energy: -79.429 where: short stacking energy: -44.987 Base-Backbone interact. energy: -0.598 local terms energy: -78.842583 where: bonds (distance) C4'-P energy: -17.999 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -15.801 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -9.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -104.090977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.090977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.090977 (E_RNA) where: Base-Base interactions energy: -38.515 where: short stacking energy: -26.953 Base-Backbone interact. energy: -0.197 local terms energy: -65.378358 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -20.614 flat angles C4'-P-C4' energy: -20.709 flat angles P-C4'-P energy: -9.942 tors. eta vs tors. theta energy: 3.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -392.273269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.273269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.273269 (E_RNA) where: Base-Base interactions energy: -265.086 where: short stacking energy: -117.117 Base-Backbone interact. energy: -0.703 local terms energy: -126.484229 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -13.371 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -381.215965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.215965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.215965 (E_RNA) where: Base-Base interactions energy: -266.399 where: short stacking energy: -122.672 Base-Backbone interact. energy: -0.016 local terms energy: -114.800308 where: bonds (distance) C4'-P energy: -17.247 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -23.971 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -363.767658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.767658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.767658 (E_RNA) where: Base-Base interactions energy: -247.377 where: short stacking energy: -110.119 Base-Backbone interact. energy: -0.004 local terms energy: -116.387055 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -26.787 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -366.318548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.318548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.318548 (E_RNA) where: Base-Base interactions energy: -257.419 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.801 local terms energy: -108.098078 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -19.339 flat angles C4'-P-C4' energy: -20.261 flat angles P-C4'-P energy: -13.273 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: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -353.458024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.458024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.458024 (E_RNA) where: Base-Base interactions energy: -241.160 where: short stacking energy: -110.875 Base-Backbone interact. energy: -0.008 local terms energy: -112.289152 where: bonds (distance) C4'-P energy: -18.726 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -31.649 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: 5 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -321.730130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.730130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.730130 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -91.505 Base-Backbone interact. energy: -0.343 local terms energy: -100.969183 where: bonds (distance) C4'-P energy: -19.130 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.449 flat angles P-C4'-P energy: -12.753 tors. eta vs tors. theta energy: -27.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -293.482993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.482993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.482993 (E_RNA) where: Base-Base interactions energy: -198.896 where: short stacking energy: -75.659 Base-Backbone interact. energy: -0.170 local terms energy: -94.416658 where: bonds (distance) C4'-P energy: -15.925 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.226 flat angles P-C4'-P energy: -15.906 tors. eta vs tors. theta energy: -18.843 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -118.418176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.418176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.418176 (E_RNA) where: Base-Base interactions energy: -41.668 where: short stacking energy: -37.620 Base-Backbone interact. energy: -0.254 local terms energy: -76.496471 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -20.348 flat angles C4'-P-C4' energy: -21.579 flat angles P-C4'-P energy: -15.020 tors. eta vs tors. theta energy: -1.568 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: 189 Temperature: 1.300000 Total energy: -117.855686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.855686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.855686 (E_RNA) where: Base-Base interactions energy: -53.066 where: short stacking energy: -28.802 Base-Backbone interact. energy: -0.737 local terms energy: -64.052645 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -14.621 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 1.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -115.656229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.656229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.656229 (E_RNA) where: Base-Base interactions energy: -33.784 where: short stacking energy: -33.784 Base-Backbone interact. energy: 3.056 local terms energy: -84.928207 where: bonds (distance) C4'-P energy: -20.873 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -7.535 tors. eta vs tors. theta energy: -6.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -395.595236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.595236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.595236 (E_RNA) where: Base-Base interactions energy: -265.355 where: short stacking energy: -117.247 Base-Backbone interact. energy: -0.221 local terms energy: -130.019332 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -38.085 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: 10 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -380.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.256952 (E_RNA) where: Base-Base interactions energy: -261.760 where: short stacking energy: -120.588 Base-Backbone interact. energy: -0.002 local terms energy: -118.494327 where: bonds (distance) C4'-P energy: -16.947 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -381.468336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.468336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.468336 (E_RNA) where: Base-Base interactions energy: -260.778 where: short stacking energy: -110.722 Base-Backbone interact. energy: -0.696 local terms energy: -119.994465 where: bonds (distance) C4'-P energy: -19.167 bonds (distance) P-C4' energy: -20.794 flat angles C4'-P-C4' energy: -26.519 flat angles P-C4'-P energy: -15.234 tors. eta vs tors. theta energy: -38.280 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: 2 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -363.897665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.897665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.897665 (E_RNA) where: Base-Base interactions energy: -247.188 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.130 local terms energy: -116.579203 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -23.806 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -364.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.475600 (E_RNA) where: Base-Base interactions energy: -244.315 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.229 local terms energy: -119.931650 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -20.334 flat angles P-C4'-P energy: -16.962 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: 6, replica: 5 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -322.844662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.844662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.844662 (E_RNA) where: Base-Base interactions energy: -211.509 where: short stacking energy: -89.151 Base-Backbone interact. energy: -0.199 local terms energy: -111.136257 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -20.147 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -26.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -275.165618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.165618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.165618 (E_RNA) where: Base-Base interactions energy: -185.743 where: short stacking energy: -81.813 Base-Backbone interact. energy: -3.083 local terms energy: -86.339112 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -11.888 flat angles C4'-P-C4' energy: -21.721 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -128.109082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.109082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.109082 (E_RNA) where: Base-Base interactions energy: -53.998 where: short stacking energy: -40.818 Base-Backbone interact. energy: -0.387 local terms energy: -73.723848 where: bonds (distance) C4'-P energy: -19.606 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -15.878 flat angles P-C4'-P energy: -8.933 tors. eta vs tors. theta energy: -7.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -120.509465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.509465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.509465 (E_RNA) where: Base-Base interactions energy: -43.279 where: short stacking energy: -33.629 Base-Backbone interact. energy: 1.137 local terms energy: -78.367790 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -20.518 flat angles C4'-P-C4' energy: -20.146 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -3.448 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: 8 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -121.147132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.147132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.147132 (E_RNA) where: Base-Base interactions energy: -48.821 where: short stacking energy: -36.345 Base-Backbone interact. energy: -0.063 local terms energy: -72.263707 where: bonds (distance) C4'-P energy: -22.554 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -17.210 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: 0.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -388.915723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.915723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.915723 (E_RNA) where: Base-Base interactions energy: -254.959 where: short stacking energy: -124.315 Base-Backbone interact. energy: -0.022 local terms energy: -133.935273 where: bonds (distance) C4'-P energy: -26.143 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -39.390 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: 9 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -381.523493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.523493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.523493 (E_RNA) where: Base-Base interactions energy: -255.846 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.895 local terms energy: -124.782550 where: bonds (distance) C4'-P energy: -23.033 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -35.180 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: 191 Temperature: 1.000000 Total energy: -372.869702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.869702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.869702 (E_RNA) where: Base-Base interactions energy: -251.200 where: short stacking energy: -115.409 Base-Backbone interact. energy: -0.005 local terms energy: -121.664605 where: bonds (distance) C4'-P energy: -17.599 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -18.687 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: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -369.185955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.185955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.185955 (E_RNA) where: Base-Base interactions energy: -249.063 where: short stacking energy: -112.465 Base-Backbone interact. energy: -0.163 local terms energy: -119.959784 where: bonds (distance) C4'-P energy: -22.032 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -16.159 tors. eta vs tors. theta energy: -33.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -356.937555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.937555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.937555 (E_RNA) where: Base-Base interactions energy: -241.517 where: short stacking energy: -108.172 Base-Backbone interact. energy: -0.731 local terms energy: -114.689609 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.388 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -32.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -298.900376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.900376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.900376 (E_RNA) where: Base-Base interactions energy: -195.890 where: short stacking energy: -92.993 Base-Backbone interact. energy: -0.216 local terms energy: -102.793579 where: bonds (distance) C4'-P energy: -15.464 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -23.667 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -315.531200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.531200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.531200 (E_RNA) where: Base-Base interactions energy: -219.798 where: short stacking energy: -89.558 Base-Backbone interact. energy: -0.124 local terms energy: -95.608729 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -18.950 flat angles P-C4'-P energy: -10.870 tors. eta vs tors. theta energy: -21.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -127.005622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.005622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.005622 (E_RNA) where: Base-Base interactions energy: -42.096 where: short stacking energy: -39.429 Base-Backbone interact. energy: -0.535 local terms energy: -84.374248 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -12.759 tors. eta vs tors. theta energy: -5.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -113.821356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.821356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.821356 (E_RNA) where: Base-Base interactions energy: -46.491 where: short stacking energy: -46.491 Base-Backbone interact. energy: -0.311 local terms energy: -67.019452 where: bonds (distance) C4'-P energy: -22.355 bonds (distance) P-C4' energy: -16.485 flat angles C4'-P-C4' energy: -14.243 flat angles P-C4'-P energy: -3.936 tors. eta vs tors. theta energy: -10.001 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: 191 Temperature: 1.350000 Total energy: -122.863127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.863127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.863127 (E_RNA) where: Base-Base interactions energy: -55.760 where: short stacking energy: -38.886 Base-Backbone interact. energy: -0.555 local terms energy: -66.548945 where: bonds (distance) C4'-P energy: -17.221 bonds (distance) P-C4' energy: -20.053 flat angles C4'-P-C4' energy: -11.651 flat angles P-C4'-P energy: -14.592 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: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -390.149050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.149050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.149050 (E_RNA) where: Base-Base interactions energy: -254.077 where: short stacking energy: -114.776 Base-Backbone interact. energy: -0.629 local terms energy: -135.443085 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -26.678 flat angles P-C4'-P energy: -20.253 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -384.643354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.643354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.643354 (E_RNA) where: Base-Base interactions energy: -263.728 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.061 local terms energy: -120.853887 where: bonds (distance) C4'-P energy: -14.624 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -37.159 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -371.963636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.963636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.963636 (E_RNA) where: Base-Base interactions energy: -261.360 where: short stacking energy: -113.445 Base-Backbone interact. energy: -0.223 local terms energy: -110.380919 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -367.650509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.650509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.650509 (E_RNA) where: Base-Base interactions energy: -251.674 where: short stacking energy: -112.472 Base-Backbone interact. energy: -0.002 local terms energy: -115.974982 where: bonds (distance) C4'-P energy: -19.663 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.306 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -33.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -361.065941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.065941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.065941 (E_RNA) where: Base-Base interactions energy: -242.286 where: short stacking energy: -104.399 Base-Backbone interact. energy: -0.062 local terms energy: -118.717763 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -25.822 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -307.990541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.990541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.990541 (E_RNA) where: Base-Base interactions energy: -208.570 where: short stacking energy: -77.156 Base-Backbone interact. energy: -0.289 local terms energy: -99.131447 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -11.985 tors. eta vs tors. theta energy: -19.984 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: 5 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -307.598720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.598720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.598720 (E_RNA) where: Base-Base interactions energy: -213.600 where: short stacking energy: -94.775 Base-Backbone interact. energy: 0.179 local terms energy: -94.177587 where: bonds (distance) C4'-P energy: -23.009 bonds (distance) P-C4' energy: -15.333 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -8.422 tors. eta vs tors. theta energy: -24.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -128.870277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.870277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.870277 (E_RNA) where: Base-Base interactions energy: -52.451 where: short stacking energy: -42.078 Base-Backbone interact. energy: 0.298 local terms energy: -76.717543 where: bonds (distance) C4'-P energy: -17.455 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -125.230173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.230173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.230173 (E_RNA) where: Base-Base interactions energy: -48.232 where: short stacking energy: -42.262 Base-Backbone interact. energy: -0.613 local terms energy: -76.385148 where: bonds (distance) C4'-P energy: -16.627 bonds (distance) P-C4' energy: -18.048 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -9.433 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: 8 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -103.371330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.371330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.371330 (E_RNA) where: Base-Base interactions energy: -35.874 where: short stacking energy: -33.855 Base-Backbone interact. energy: -0.295 local terms energy: -67.202505 where: bonds (distance) C4'-P energy: -14.170 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -18.726 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -391.237617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.237617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.237617 (E_RNA) where: Base-Base interactions energy: -259.596 where: short stacking energy: -121.953 Base-Backbone interact. energy: -0.016 local terms energy: -131.625620 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -39.947 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: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -382.220246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.220246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.220246 (E_RNA) where: Base-Base interactions energy: -266.349 where: short stacking energy: -120.505 Base-Backbone interact. energy: -0.306 local terms energy: -115.564446 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -19.966 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -33.771 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: 3, replica: 3 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -372.737249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.737249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.737249 (E_RNA) where: Base-Base interactions energy: -263.126 where: short stacking energy: -122.425 Base-Backbone interact. energy: -0.078 local terms energy: -109.533111 where: bonds (distance) C4'-P energy: -12.936 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -22.546 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -384.084153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.084153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.084153 (E_RNA) where: Base-Base interactions energy: -256.067 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.002 local terms energy: -128.015194 where: bonds (distance) C4'-P energy: -21.058 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -37.280 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: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -368.856275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.856275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.856275 (E_RNA) where: Base-Base interactions energy: -250.555 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.401 local terms energy: -117.900651 where: bonds (distance) C4'-P energy: -21.727 bonds (distance) P-C4' energy: -18.447 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -18.424 tors. eta vs tors. theta energy: -32.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -312.478673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.478673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.478673 (E_RNA) where: Base-Base interactions energy: -210.781 where: short stacking energy: -85.325 Base-Backbone interact. energy: -0.248 local terms energy: -101.450039 where: bonds (distance) C4'-P energy: -16.425 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -21.999 flat angles P-C4'-P energy: -11.913 tors. eta vs tors. theta energy: -27.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -301.227433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.227433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.227433 (E_RNA) where: Base-Base interactions energy: -209.741 where: short stacking energy: -81.652 Base-Backbone interact. energy: -0.433 local terms energy: -91.052923 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -20.887 flat angles P-C4'-P energy: -10.205 tors. eta vs tors. theta energy: -21.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -122.049192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.049192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.049192 (E_RNA) where: Base-Base interactions energy: -42.141 where: short stacking energy: -41.312 Base-Backbone interact. energy: -0.400 local terms energy: -79.508072 where: bonds (distance) C4'-P energy: -18.022 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -9.918 tors. eta vs tors. theta energy: -2.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -106.200005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.200005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.200005 (E_RNA) where: Base-Base interactions energy: -38.536 where: short stacking energy: -34.059 Base-Backbone interact. energy: -0.982 local terms energy: -66.681453 where: bonds (distance) C4'-P energy: -14.746 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.321 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -106.662426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.662426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.662426 (E_RNA) where: Base-Base interactions energy: -43.860 where: short stacking energy: -27.179 Base-Backbone interact. energy: 0.482 local terms energy: -63.284726 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -17.863 flat angles C4'-P-C4' energy: -13.500 flat angles P-C4'-P energy: -15.308 tors. eta vs tors. theta energy: 3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -388.556062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.556062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.556062 (E_RNA) where: Base-Base interactions energy: -266.119 where: short stacking energy: -123.290 Base-Backbone interact. energy: -0.217 local terms energy: -122.220333 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -25.404 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.431 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: 7 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -388.598048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.598048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.598048 (E_RNA) where: Base-Base interactions energy: -261.032 where: short stacking energy: -116.782 Base-Backbone interact. energy: -0.055 local terms energy: -127.511514 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -15.071 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: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -382.845094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.845094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.845094 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.003 local terms energy: -127.546799 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.907 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: 4, replica: 3 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -370.943078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.943078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.943078 (E_RNA) where: Base-Base interactions energy: -258.040 where: short stacking energy: -123.750 Base-Backbone interact. energy: -0.047 local terms energy: -112.855247 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -21.312 flat angles C4'-P-C4' energy: -22.153 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -36.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -360.113592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.113592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.113592 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -103.341 Base-Backbone interact. energy: -0.072 local terms energy: -115.733921 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -12.066 tors. eta vs tors. theta energy: -31.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -334.008791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.008791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.008791 (E_RNA) where: Base-Base interactions energy: -227.070 where: short stacking energy: -100.566 Base-Backbone interact. energy: -0.727 local terms energy: -106.211516 where: bonds (distance) C4'-P energy: -18.387 bonds (distance) P-C4' energy: -20.582 flat angles C4'-P-C4' energy: -22.308 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -30.898 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: 4 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -329.497460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.497460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.497460 (E_RNA) where: Base-Base interactions energy: -215.225 where: short stacking energy: -95.192 Base-Backbone interact. energy: -0.270 local terms energy: -114.002671 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -15.846 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.034 tors. eta vs tors. theta energy: -32.052 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: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -188.691493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.691493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.691493 (E_RNA) where: Base-Base interactions energy: -118.230 where: short stacking energy: -39.920 Base-Backbone interact. energy: -1.959 local terms energy: -68.502604 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -21.232 flat angles C4'-P-C4' energy: -13.804 flat angles P-C4'-P energy: -9.421 tors. eta vs tors. theta energy: -2.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -115.236082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.236082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.236082 (E_RNA) where: Base-Base interactions energy: -50.182 where: short stacking energy: -45.352 Base-Backbone interact. energy: -0.723 local terms energy: -64.330429 where: bonds (distance) C4'-P energy: -7.277 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -11.117 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: 8 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -107.086726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.086726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.086726 (E_RNA) where: Base-Base interactions energy: -43.027 where: short stacking energy: -38.367 Base-Backbone interact. energy: 0.514 local terms energy: -64.573592 where: bonds (distance) C4'-P energy: -16.715 bonds (distance) P-C4' energy: -18.762 flat angles C4'-P-C4' energy: -20.128 flat angles P-C4'-P energy: -7.291 tors. eta vs tors. theta energy: -1.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -396.507720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.507720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.507720 (E_RNA) where: Base-Base interactions energy: -266.268 where: short stacking energy: -125.154 Base-Backbone interact. energy: -0.549 local terms energy: -129.690888 where: bonds (distance) C4'-P energy: -25.428 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -390.282879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.282879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.282879 (E_RNA) where: Base-Base interactions energy: -265.854 where: short stacking energy: -120.292 Base-Backbone interact. energy: -0.563 local terms energy: -123.865601 where: bonds (distance) C4'-P energy: -19.625 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -381.981773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.981773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.981773 (E_RNA) where: Base-Base interactions energy: -259.462 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.692 local terms energy: -121.827947 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -22.152 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -39.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -380.708175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.708175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.708175 (E_RNA) where: Base-Base interactions energy: -257.114 where: short stacking energy: -115.996 Base-Backbone interact. energy: 1.786 local terms energy: -125.380124 where: bonds (distance) C4'-P energy: -22.201 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -35.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -361.721915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.721915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.721915 (E_RNA) where: Base-Base interactions energy: -251.367 where: short stacking energy: -107.408 Base-Backbone interact. energy: -0.287 local terms energy: -110.067035 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -19.400 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -32.267 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: 195 Temperature: 1.150000 Total energy: -329.103086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.103086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.103086 (E_RNA) where: Base-Base interactions energy: -213.805 where: short stacking energy: -87.865 Base-Backbone interact. energy: -0.013 local terms energy: -115.284978 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -18.193 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: 7, replica: 4 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -329.544038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.544038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.544038 (E_RNA) where: Base-Base interactions energy: -225.533 where: short stacking energy: -94.186 Base-Backbone interact. energy: 0.016 local terms energy: -104.027000 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -7.288 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: 8, replica: 1 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -115.413547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.413547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.413547 (E_RNA) where: Base-Base interactions energy: -50.357 where: short stacking energy: -50.357 Base-Backbone interact. energy: -0.340 local terms energy: -64.716671 where: bonds (distance) C4'-P energy: -13.329 bonds (distance) P-C4' energy: -11.296 flat angles C4'-P-C4' energy: -16.208 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -11.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -178.053717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.053717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.053717 (E_RNA) where: Base-Base interactions energy: -109.491 where: short stacking energy: -40.828 Base-Backbone interact. energy: -0.384 local terms energy: -68.178671 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -19.178 flat angles P-C4'-P energy: -7.201 tors. eta vs tors. theta energy: -1.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -101.532739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.532739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.532739 (E_RNA) where: Base-Base interactions energy: -41.277 where: short stacking energy: -39.326 Base-Backbone interact. energy: -0.243 local terms energy: -60.012605 where: bonds (distance) C4'-P energy: -15.876 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -14.606 flat angles P-C4'-P energy: -2.020 tors. eta vs tors. theta energy: -6.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -396.071385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.071385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.071385 (E_RNA) where: Base-Base interactions energy: -270.190 where: short stacking energy: -122.598 Base-Backbone interact. energy: -0.609 local terms energy: -125.271874 where: bonds (distance) C4'-P energy: -20.152 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -389.320069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.320069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.320069 (E_RNA) where: Base-Base interactions energy: -264.200 where: short stacking energy: -116.497 Base-Backbone interact. energy: -0.050 local terms energy: -125.070058 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: -36.558 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: 2 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -369.397167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.397167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.397167 (E_RNA) where: Base-Base interactions energy: -251.796 where: short stacking energy: -119.061 Base-Backbone interact. energy: -0.006 local terms energy: -117.595588 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -19.719 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -365.776987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.776987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.776987 (E_RNA) where: Base-Base interactions energy: -256.273 where: short stacking energy: -119.669 Base-Backbone interact. energy: -0.494 local terms energy: -109.010130 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -21.119 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: -30.192 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: 5, replica: 10 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -360.866671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.866671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.866671 (E_RNA) where: Base-Base interactions energy: -238.445 where: short stacking energy: -111.176 Base-Backbone interact. energy: -0.002 local terms energy: -122.419712 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -35.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -319.480123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.480123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.480123 (E_RNA) where: Base-Base interactions energy: -214.601 where: short stacking energy: -93.775 Base-Backbone interact. energy: -0.732 local terms energy: -104.146347 where: bonds (distance) C4'-P energy: -18.823 bonds (distance) P-C4' energy: -21.700 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -15.781 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: 7, replica: 4 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -329.372687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.372687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.372687 (E_RNA) where: Base-Base interactions energy: -213.641 where: short stacking energy: -83.337 Base-Backbone interact. energy: 0.143 local terms energy: -115.874761 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -20.723 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -30.593 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: 1 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -114.533098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.533098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.533098 (E_RNA) where: Base-Base interactions energy: -45.961 where: short stacking energy: -36.334 Base-Backbone interact. energy: -0.246 local terms energy: -68.326647 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -17.829 flat angles C4'-P-C4' energy: -16.280 flat angles P-C4'-P energy: -12.151 tors. eta vs tors. theta energy: 0.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -113.652916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.652916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.652916 (E_RNA) where: Base-Base interactions energy: -30.825 where: short stacking energy: -30.005 Base-Backbone interact. energy: -0.276 local terms energy: -82.551827 where: bonds (distance) C4'-P energy: -22.177 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -20.119 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -1.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -102.964885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.964885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.964885 (E_RNA) where: Base-Base interactions energy: -49.784 where: short stacking energy: -42.257 Base-Backbone interact. energy: -0.330 local terms energy: -52.850914 where: bonds (distance) C4'-P energy: -10.730 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -10.457 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: -0.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -392.811141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.811141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.811141 (E_RNA) where: Base-Base interactions energy: -268.481 where: short stacking energy: -121.888 Base-Backbone interact. energy: -0.363 local terms energy: -123.966802 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -20.744 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -388.236761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.236761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.236761 (E_RNA) where: Base-Base interactions energy: -271.360 where: short stacking energy: -123.763 Base-Backbone interact. energy: -0.591 local terms energy: -116.285612 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -25.756 flat angles P-C4'-P energy: -14.538 tors. eta vs tors. theta energy: -32.282 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: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -380.436272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.436272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.436272 (E_RNA) where: Base-Base interactions energy: -261.568 where: short stacking energy: -116.500 Base-Backbone interact. energy: -0.255 local terms energy: -118.613835 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -21.040 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -15.417 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: 10 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -366.738614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.738614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.738614 (E_RNA) where: Base-Base interactions energy: -254.568 where: short stacking energy: -99.601 Base-Backbone interact. energy: -1.200 local terms energy: -110.970595 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -16.347 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: 197 Temperature: 1.100000 Total energy: -368.810220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.810220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.810220 (E_RNA) where: Base-Base interactions energy: -244.941 where: short stacking energy: -109.916 Base-Backbone interact. energy: -0.059 local terms energy: -123.811088 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -19.161 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -318.226031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.226031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.226031 (E_RNA) where: Base-Base interactions energy: -211.991 where: short stacking energy: -96.570 Base-Backbone interact. energy: -0.201 local terms energy: -106.034036 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -25.677 flat angles P-C4'-P energy: -10.991 tors. eta vs tors. theta energy: -30.442 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: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -288.998124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.998124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.998124 (E_RNA) where: Base-Base interactions energy: -192.512 where: short stacking energy: -85.181 Base-Backbone interact. energy: -0.173 local terms energy: -96.312457 where: bonds (distance) C4'-P energy: -17.394 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -19.093 flat angles P-C4'-P energy: -11.289 tors. eta vs tors. theta energy: -22.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -128.386155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.386155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.386155 (E_RNA) where: Base-Base interactions energy: -40.878 where: short stacking energy: -40.658 Base-Backbone interact. energy: -0.322 local terms energy: -87.186246 where: bonds (distance) C4'-P energy: -15.766 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -22.088 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -11.938 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: 9, replica: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -109.166337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.166337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.166337 (E_RNA) where: Base-Base interactions energy: -40.797 where: short stacking energy: -37.130 Base-Backbone interact. energy: -0.218 local terms energy: -68.151267 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -22.707 flat angles C4'-P-C4' energy: -13.251 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: 0.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -116.232274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.232274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.232274 (E_RNA) where: Base-Base interactions energy: -35.008 where: short stacking energy: -34.946 Base-Backbone interact. energy: 0.512 local terms energy: -81.736414 where: bonds (distance) C4'-P energy: -20.475 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -17.539 flat angles P-C4'-P energy: -12.793 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: 1, replica: 2 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -388.186068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.186068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.186068 (E_RNA) where: Base-Base interactions energy: -272.394 where: short stacking energy: -130.973 Base-Backbone interact. energy: -0.283 local terms energy: -115.509468 where: bonds (distance) C4'-P energy: -15.006 bonds (distance) P-C4' energy: -21.039 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -16.712 tors. eta vs tors. theta energy: -36.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -383.585599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.585599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.585599 (E_RNA) where: Base-Base interactions energy: -260.789 where: short stacking energy: -113.471 Base-Backbone interact. energy: -0.011 local terms energy: -122.785478 where: bonds (distance) C4'-P energy: -20.879 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -385.984807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.984807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.984807 (E_RNA) where: Base-Base interactions energy: -263.036 where: short stacking energy: -121.344 Base-Backbone interact. energy: 1.793 local terms energy: -124.741274 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -21.009 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -368.143205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.143205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.143205 (E_RNA) where: Base-Base interactions energy: -250.419 where: short stacking energy: -115.583 Base-Backbone interact. energy: -0.045 local terms energy: -117.679325 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -18.432 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -17.712 tors. eta vs tors. theta energy: -34.226 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: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -355.327999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.327999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.327999 (E_RNA) where: Base-Base interactions energy: -233.900 where: short stacking energy: -107.718 Base-Backbone interact. energy: -0.383 local terms energy: -121.045345 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -28.429 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -31.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -320.772742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.772742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.772742 (E_RNA) where: Base-Base interactions energy: -217.569 where: short stacking energy: -77.509 Base-Backbone interact. energy: -1.851 local terms energy: -101.352308 where: bonds (distance) C4'-P energy: -16.845 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -23.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -297.862953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.862953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.862953 (E_RNA) where: Base-Base interactions energy: -193.752 where: short stacking energy: -78.889 Base-Backbone interact. energy: -0.153 local terms energy: -103.957949 where: bonds (distance) C4'-P energy: -20.351 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -18.349 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -24.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -127.509701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.509701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.509701 (E_RNA) where: Base-Base interactions energy: -57.385 where: short stacking energy: -33.609 Base-Backbone interact. energy: -0.635 local terms energy: -69.488819 where: bonds (distance) C4'-P energy: -23.105 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -14.488 flat angles P-C4'-P energy: -9.347 tors. eta vs tors. theta energy: -1.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -119.918440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.918440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.918440 (E_RNA) where: Base-Base interactions energy: -56.489 where: short stacking energy: -32.711 Base-Backbone interact. energy: -0.174 local terms energy: -63.256103 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -9.901 flat angles C4'-P-C4' energy: -17.452 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: 4.049 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -114.066691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.066691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.066691 (E_RNA) where: Base-Base interactions energy: -43.606 where: short stacking energy: -32.876 Base-Backbone interact. energy: -0.535 local terms energy: -69.925761 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.857 flat angles C4'-P-C4' energy: -12.763 flat angles P-C4'-P energy: -14.328 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: 199 Temperature: 0.900000 Total energy: -392.937416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937416 (E_RNA) where: Base-Base interactions energy: -266.411 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.042 local terms energy: -126.484796 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -28.251 flat angles P-C4'-P energy: -17.601 tors. eta vs tors. theta energy: -34.740 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: 199 Temperature: 0.950000 Total energy: -390.316582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.316582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.316582 (E_RNA) where: Base-Base interactions energy: -271.862 where: short stacking energy: -116.772 Base-Backbone interact. energy: 0.141 local terms energy: -118.596191 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -34.731 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: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -387.048162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.048162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.048162 (E_RNA) where: Base-Base interactions energy: -256.667 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.021 local terms energy: -130.359910 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -23.697 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -371.481790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.481790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.481790 (E_RNA) where: Base-Base interactions energy: -251.352 where: short stacking energy: -114.447 Base-Backbone interact. energy: -0.012 local terms energy: -120.117539 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -12.672 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: 5, replica: 3 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -373.962501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.962501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.962501 (E_RNA) where: Base-Base interactions energy: -254.838 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.349 local terms energy: -118.774916 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -16.416 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -20.540 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: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -334.421825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.421825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.421825 (E_RNA) where: Base-Base interactions energy: -231.777 where: short stacking energy: -100.583 Base-Backbone interact. energy: 0.557 local terms energy: -103.202292 where: bonds (distance) C4'-P energy: -21.129 bonds (distance) P-C4' energy: -17.458 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -26.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -304.877300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.877300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.877300 (E_RNA) where: Base-Base interactions energy: -206.068 where: short stacking energy: -89.214 Base-Backbone interact. energy: -0.040 local terms energy: -98.769343 where: bonds (distance) C4'-P energy: -17.018 bonds (distance) P-C4' energy: -17.933 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -22.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -164.027447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.027447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.027447 (E_RNA) where: Base-Base interactions energy: -89.380 where: short stacking energy: -37.464 Base-Backbone interact. energy: 0.059 local terms energy: -74.706030 where: bonds (distance) C4'-P energy: -21.485 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -13.874 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -3.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -108.650102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.650102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.650102 (E_RNA) where: Base-Base interactions energy: -39.822 where: short stacking energy: -39.822 Base-Backbone interact. energy: -0.631 local terms energy: -68.196804 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -11.322 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -3.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -112.588639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.588639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.588639 (E_RNA) where: Base-Base interactions energy: -40.550 where: short stacking energy: -21.949 Base-Backbone interact. energy: -0.462 local terms energy: -71.576823 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -19.437 flat angles P-C4'-P energy: -8.564 tors. eta vs tors. theta energy: 0.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -387.654201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.654201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.654201 (E_RNA) where: Base-Base interactions energy: -266.712 where: short stacking energy: -118.191 Base-Backbone interact. energy: -0.036 local terms energy: -120.906956 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -18.748 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: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -390.605401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.605401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.605401 (E_RNA) where: Base-Base interactions energy: -259.008 where: short stacking energy: -121.434 Base-Backbone interact. energy: -0.217 local terms energy: -131.380759 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -369.825814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.825814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.825814 (E_RNA) where: Base-Base interactions energy: -252.843 where: short stacking energy: -103.187 Base-Backbone interact. energy: -0.319 local terms energy: -116.664147 where: bonds (distance) C4'-P energy: -21.063 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -21.782 flat angles P-C4'-P energy: -16.890 tors. eta vs tors. theta energy: -32.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -379.174196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.174196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.174196 (E_RNA) where: Base-Base interactions energy: -256.154 where: short stacking energy: -116.200 Base-Backbone interact. energy: -0.671 local terms energy: -122.348931 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -18.332 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -19.544 tors. eta vs tors. theta energy: -36.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -324.126094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.126094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.126094 (E_RNA) where: Base-Base interactions energy: -220.467 where: short stacking energy: -85.926 Base-Backbone interact. energy: -0.361 local terms energy: -103.298312 where: bonds (distance) C4'-P energy: -24.229 bonds (distance) P-C4' energy: -19.892 flat angles C4'-P-C4' energy: -23.618 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -365.535184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.535184 (E_RNA) where: Base-Base interactions energy: -251.595 where: short stacking energy: -106.245 Base-Backbone interact. energy: -0.536 local terms energy: -113.403979 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.221 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -30.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -308.326777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.326777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.326777 (E_RNA) where: Base-Base interactions energy: -214.682 where: short stacking energy: -88.208 Base-Backbone interact. energy: -0.196 local terms energy: -93.449250 where: bonds (distance) C4'-P energy: -21.324 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -18.023 flat angles P-C4'-P energy: -5.076 tors. eta vs tors. theta energy: -24.539 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: 200 Temperature: 1.250000 Total energy: -175.175896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.175896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.175896 (E_RNA) where: Base-Base interactions energy: -95.979 where: short stacking energy: -55.045 Base-Backbone interact. energy: -0.262 local terms energy: -78.934427 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -21.432 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -1.943 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -118.020675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.020675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.020675 (E_RNA) where: Base-Base interactions energy: -58.274 where: short stacking energy: -45.195 Base-Backbone interact. energy: 0.011 local terms energy: -59.756816 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -21.309 flat angles C4'-P-C4' energy: -19.829 flat angles P-C4'-P energy: -6.621 tors. eta vs tors. theta energy: 2.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -113.374338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.374338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.374338 (E_RNA) where: Base-Base interactions energy: -46.201 where: short stacking energy: -24.978 Base-Backbone interact. energy: -0.364 local terms energy: -66.809709 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -26.350 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: 3.176 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: 201 Temperature: 0.900000 Total energy: -394.599477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.599477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.599477 (E_RNA) where: Base-Base interactions energy: -267.166 where: short stacking energy: -118.013 Base-Backbone interact. energy: -0.003 local terms energy: -127.430282 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -24.819 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -389.257429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.257429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.257429 (E_RNA) where: Base-Base interactions energy: -262.082 where: short stacking energy: -123.506 Base-Backbone interact. energy: -0.045 local terms energy: -127.129826 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -20.609 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: 3, replica: 9 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -384.021720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.021720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.021720 (E_RNA) where: Base-Base interactions energy: -253.928 where: short stacking energy: -116.360 Base-Backbone interact. energy: -0.274 local terms energy: -129.819220 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -19.270 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: 4, replica: 10 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -377.682488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.682488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.682488 (E_RNA) where: Base-Base interactions energy: -257.940 where: short stacking energy: -114.781 Base-Backbone interact. energy: -0.010 local terms energy: -119.732457 where: bonds (distance) C4'-P energy: -23.207 bonds (distance) P-C4' energy: -21.654 flat angles C4'-P-C4' energy: -24.342 flat angles P-C4'-P energy: -17.985 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: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -327.046086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.046086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.046086 (E_RNA) where: Base-Base interactions energy: -221.844 where: short stacking energy: -91.430 Base-Backbone interact. energy: -0.947 local terms energy: -104.255438 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -18.356 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -27.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -357.321234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.321234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.321234 (E_RNA) where: Base-Base interactions energy: -239.669 where: short stacking energy: -105.954 Base-Backbone interact. energy: -0.103 local terms energy: -117.549712 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -22.236 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -16.470 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: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -310.995480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.995480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.995480 (E_RNA) where: Base-Base interactions energy: -211.919 where: short stacking energy: -88.837 Base-Backbone interact. energy: -0.614 local terms energy: -98.462499 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -25.116 flat angles P-C4'-P energy: -4.280 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -189.752393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.752393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.752393 (E_RNA) where: Base-Base interactions energy: -106.172 where: short stacking energy: -61.180 Base-Backbone interact. energy: -0.263 local terms energy: -83.317524 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -21.135 flat angles C4'-P-C4' energy: -17.458 flat angles P-C4'-P energy: -12.633 tors. eta vs tors. theta energy: -8.635 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: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -108.411356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.411356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.411356 (E_RNA) where: Base-Base interactions energy: -34.616 where: short stacking energy: -20.932 Base-Backbone interact. energy: 0.222 local terms energy: -74.017633 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: 5.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -111.812551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.812551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.812551 (E_RNA) where: Base-Base interactions energy: -45.701 where: short stacking energy: -43.603 Base-Backbone interact. energy: -0.465 local terms energy: -65.646179 where: bonds (distance) C4'-P energy: -14.199 bonds (distance) P-C4' energy: -17.992 flat angles C4'-P-C4' energy: -20.859 flat angles P-C4'-P energy: -3.658 tors. eta vs tors. theta energy: -8.939 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: 202 Temperature: 0.900000 Total energy: -396.992327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.992327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.992327 (E_RNA) where: Base-Base interactions energy: -273.406 where: short stacking energy: -127.290 Base-Backbone interact. energy: -0.034 local terms energy: -123.552880 where: bonds (distance) C4'-P energy: -17.889 bonds (distance) P-C4' energy: -21.665 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -18.296 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: 2, replica: 2 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -385.770117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.770117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.770117 (E_RNA) where: Base-Base interactions energy: -253.755 where: short stacking energy: -120.332 Base-Backbone interact. energy: -0.179 local terms energy: -131.836295 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -39.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -383.276612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.276612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.276612 (E_RNA) where: Base-Base interactions energy: -266.109 where: short stacking energy: -123.379 Base-Backbone interact. energy: -0.031 local terms energy: -117.137131 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -14.509 flat angles C4'-P-C4' energy: -24.277 flat angles P-C4'-P energy: -17.249 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: 4, replica: 10 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -368.787973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.787973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.787973 (E_RNA) where: Base-Base interactions energy: -250.821 where: short stacking energy: -108.415 Base-Backbone interact. energy: 0.090 local terms energy: -118.056720 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -33.238 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: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -349.171492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.171492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.171492 (E_RNA) where: Base-Base interactions energy: -237.405 where: short stacking energy: -105.813 Base-Backbone interact. energy: -0.008 local terms energy: -111.758323 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -17.405 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -31.072 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: 4 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -301.322213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.322213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.322213 (E_RNA) where: Base-Base interactions energy: -205.987 where: short stacking energy: -75.959 Base-Backbone interact. energy: -1.407 local terms energy: -93.928725 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -16.263 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -11.781 tors. eta vs tors. theta energy: -22.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -307.005596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.005596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.005596 (E_RNA) where: Base-Base interactions energy: -205.089 where: short stacking energy: -88.610 Base-Backbone interact. energy: -0.681 local terms energy: -101.236205 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -19.180 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -11.873 tors. eta vs tors. theta energy: -24.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -175.491676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.491676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.491676 (E_RNA) where: Base-Base interactions energy: -93.663 where: short stacking energy: -45.436 Base-Backbone interact. energy: -0.374 local terms energy: -81.454396 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -17.890 flat angles P-C4'-P energy: -8.149 tors. eta vs tors. theta energy: -9.561 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -119.714816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.714816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.714816 (E_RNA) where: Base-Base interactions energy: -38.954 where: short stacking energy: -37.152 Base-Backbone interact. energy: 0.146 local terms energy: -80.906900 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -25.490 flat angles P-C4'-P energy: -12.567 tors. eta vs tors. theta energy: -1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -113.359832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.359832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.359832 (E_RNA) where: Base-Base interactions energy: -43.464 where: short stacking energy: -39.806 Base-Backbone interact. energy: -0.220 local terms energy: -69.675467 where: bonds (distance) C4'-P energy: -14.276 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -14.428 flat angles P-C4'-P energy: -11.826 tors. eta vs tors. theta energy: -8.961 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: 203 Temperature: 0.900000 Total energy: -394.251243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.251243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.251243 (E_RNA) where: Base-Base interactions energy: -267.751 where: short stacking energy: -125.134 Base-Backbone interact. energy: -0.259 local terms energy: -126.240583 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -22.612 flat angles C4'-P-C4' energy: -23.442 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -39.428 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: 9 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -389.629330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.629330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.629330 (E_RNA) where: Base-Base interactions energy: -258.663 where: short stacking energy: -119.408 Base-Backbone interact. energy: -0.001 local terms energy: -130.965410 where: bonds (distance) C4'-P energy: -20.824 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -379.175740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.175740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.175740 (E_RNA) where: Base-Base interactions energy: -259.585 where: short stacking energy: -118.842 Base-Backbone interact. energy: -0.611 local terms energy: -118.980412 where: bonds (distance) C4'-P energy: -20.868 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -362.276847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.276847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.276847 (E_RNA) where: Base-Base interactions energy: -244.185 where: short stacking energy: -110.663 Base-Backbone interact. energy: -0.043 local terms energy: -118.048739 where: bonds (distance) C4'-P energy: -18.698 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -19.857 flat angles P-C4'-P energy: -17.929 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: 5, replica: 10 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -362.904815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.904815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.904815 (E_RNA) where: Base-Base interactions energy: -245.649 where: short stacking energy: -114.825 Base-Backbone interact. energy: -1.036 local terms energy: -116.220284 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -15.349 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -21.775 tors. eta vs tors. theta energy: -32.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -311.977595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.977595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.977595 (E_RNA) where: Base-Base interactions energy: -209.688 where: short stacking energy: -85.977 Base-Backbone interact. energy: -0.926 local terms energy: -101.363213 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -15.250 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -14.004 tors. eta vs tors. theta energy: -28.184 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: 4 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -288.857949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.857949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.857949 (E_RNA) where: Base-Base interactions energy: -201.440 where: short stacking energy: -80.732 Base-Backbone interact. energy: -0.089 local terms energy: -87.328764 where: bonds (distance) C4'-P energy: -6.138 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -23.060 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -155.616300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.616300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.616300 (E_RNA) where: Base-Base interactions energy: -84.772 where: short stacking energy: -37.707 Base-Backbone interact. energy: -0.966 local terms energy: -69.877772 where: bonds (distance) C4'-P energy: -17.710 bonds (distance) P-C4' energy: -19.800 flat angles C4'-P-C4' energy: -20.773 flat angles P-C4'-P energy: -8.215 tors. eta vs tors. theta energy: -3.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -110.665528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.665528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.665528 (E_RNA) where: Base-Base interactions energy: -42.174 where: short stacking energy: -39.731 Base-Backbone interact. energy: -0.330 local terms energy: -68.162274 where: bonds (distance) C4'-P energy: -20.469 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -10.817 flat angles P-C4'-P energy: -12.409 tors. eta vs tors. theta energy: -3.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -109.380827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.380827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.380827 (E_RNA) where: Base-Base interactions energy: -45.156 where: short stacking energy: -45.156 Base-Backbone interact. energy: -0.061 local terms energy: -64.163316 where: bonds (distance) C4'-P energy: -10.786 bonds (distance) P-C4' energy: -16.885 flat angles C4'-P-C4' energy: -17.755 flat angles P-C4'-P energy: -13.264 tors. eta vs tors. theta energy: -5.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -394.369668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.369668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.369668 (E_RNA) where: Base-Base interactions energy: -270.305 where: short stacking energy: -124.850 Base-Backbone interact. energy: -0.016 local terms energy: -124.049252 where: bonds (distance) C4'-P energy: -22.756 bonds (distance) P-C4' energy: -20.395 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -383.377924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.377924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.377924 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -115.251 Base-Backbone interact. energy: -0.831 local terms energy: -121.211033 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -35.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -383.032461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.032461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.032461 (E_RNA) where: Base-Base interactions energy: -264.676 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.100 local terms energy: -118.256091 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -364.423866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.423866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.423866 (E_RNA) where: Base-Base interactions energy: -256.958 where: short stacking energy: -114.139 Base-Backbone interact. energy: -0.012 local terms energy: -107.454292 where: bonds (distance) C4'-P energy: -13.293 bonds (distance) P-C4' energy: -26.114 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -12.774 tors. eta vs tors. theta energy: -32.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -354.457992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.457992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.457992 (E_RNA) where: Base-Base interactions energy: -244.078 where: short stacking energy: -113.197 Base-Backbone interact. energy: -0.386 local terms energy: -109.993797 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -23.493 flat angles P-C4'-P energy: -14.900 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: 6, replica: 5 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -325.466054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.466054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.466054 (E_RNA) where: Base-Base interactions energy: -222.228 where: short stacking energy: -87.312 Base-Backbone interact. energy: -1.640 local terms energy: -101.597747 where: bonds (distance) C4'-P energy: -17.696 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -18.495 flat angles P-C4'-P energy: -18.744 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -329.328186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.328186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.328186 (E_RNA) where: Base-Base interactions energy: -222.226 where: short stacking energy: -105.996 Base-Backbone interact. energy: -0.354 local terms energy: -106.748235 where: bonds (distance) C4'-P energy: -16.677 bonds (distance) P-C4' energy: -23.049 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -11.262 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: 8, replica: 6 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -136.543659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.543659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.543659 (E_RNA) where: Base-Base interactions energy: -67.549 where: short stacking energy: -34.110 Base-Backbone interact. energy: -0.245 local terms energy: -68.749799 where: bonds (distance) C4'-P energy: -17.514 bonds (distance) P-C4' energy: -20.030 flat angles C4'-P-C4' energy: -22.429 flat angles P-C4'-P energy: -9.190 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: 9, replica: 8 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -101.509779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.509779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.509779 (E_RNA) where: Base-Base interactions energy: -30.351 where: short stacking energy: -28.485 Base-Backbone interact. energy: 1.075 local terms energy: -72.234551 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -16.248 flat angles P-C4'-P energy: -8.413 tors. eta vs tors. theta energy: -2.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -118.760165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.760165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.760165 (E_RNA) where: Base-Base interactions energy: -44.577 where: short stacking energy: -33.171 Base-Backbone interact. energy: -0.292 local terms energy: -73.890812 where: bonds (distance) C4'-P energy: -17.982 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -12.754 tors. eta vs tors. theta energy: -3.754 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: 7 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -397.628138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.628138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.628138 (E_RNA) where: Base-Base interactions energy: -270.259 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.745 local terms energy: -126.624205 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -38.881 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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -389.331223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.331223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.331223 (E_RNA) where: Base-Base interactions energy: -266.210 where: short stacking energy: -123.858 Base-Backbone interact. energy: -0.013 local terms energy: -123.108895 where: bonds (distance) C4'-P energy: -21.141 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: -39.787 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: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -380.074724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.074724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.074724 (E_RNA) where: Base-Base interactions energy: -253.702 where: short stacking energy: -113.198 Base-Backbone interact. energy: -0.475 local terms energy: -125.897375 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -363.481207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.481207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.481207 (E_RNA) where: Base-Base interactions energy: -253.214 where: short stacking energy: -113.737 Base-Backbone interact. energy: -0.005 local terms energy: -110.262192 where: bonds (distance) C4'-P energy: -14.311 bonds (distance) P-C4' energy: -19.973 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -33.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -357.994543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.994543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.994543 (E_RNA) where: Base-Base interactions energy: -238.403 where: short stacking energy: -96.910 Base-Backbone interact. energy: -0.171 local terms energy: -119.420279 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -20.926 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -15.048 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: 6, replica: 5 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -311.707623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.707623 (E_RNA) where: Base-Base interactions energy: -205.933 where: short stacking energy: -82.082 Base-Backbone interact. energy: 0.233 local terms energy: -106.007897 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -14.707 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: 7, replica: 4 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -315.851619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851619 (E_RNA) where: Base-Base interactions energy: -213.276 where: short stacking energy: -89.750 Base-Backbone interact. energy: -0.414 local terms energy: -102.161189 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -19.740 flat angles C4'-P-C4' energy: -19.348 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -30.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -113.252330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.252330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.252330 (E_RNA) where: Base-Base interactions energy: -33.437 where: short stacking energy: -32.198 Base-Backbone interact. energy: -0.117 local terms energy: -79.698186 where: bonds (distance) C4'-P energy: -18.129 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -17.820 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: -11.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -125.582589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.582589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.582589 (E_RNA) where: Base-Base interactions energy: -55.144 where: short stacking energy: -55.144 Base-Backbone interact. energy: -0.305 local terms energy: -70.133624 where: bonds (distance) C4'-P energy: -14.579 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -4.279 tors. eta vs tors. theta energy: -9.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -120.566301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.566301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.566301 (E_RNA) where: Base-Base interactions energy: -51.074 where: short stacking energy: -38.162 Base-Backbone interact. energy: -0.335 local terms energy: -69.157172 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -19.447 flat angles P-C4'-P energy: -9.600 tors. eta vs tors. theta energy: -2.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -395.206480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.206480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.206480 (E_RNA) where: Base-Base interactions energy: -270.823 where: short stacking energy: -121.363 Base-Backbone interact. energy: -0.083 local terms energy: -124.299690 where: bonds (distance) C4'-P energy: -19.854 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -14.515 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -378.457277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.457277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.457277 (E_RNA) where: Base-Base interactions energy: -259.971 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.018 local terms energy: -118.467796 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -19.886 flat angles C4'-P-C4' energy: -24.756 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -34.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -381.974998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.974998 (E_RNA) where: Base-Base interactions energy: -263.093 where: short stacking energy: -113.592 Base-Backbone interact. energy: -1.499 local terms energy: -117.382750 where: bonds (distance) C4'-P energy: -23.485 bonds (distance) P-C4' energy: -19.497 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -30.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -374.194096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.194096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.194096 (E_RNA) where: Base-Base interactions energy: -254.255 where: short stacking energy: -115.599 Base-Backbone interact. energy: -0.702 local terms energy: -119.237534 where: bonds (distance) C4'-P energy: -20.458 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -33.454 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: 5 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -319.807683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.807683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.807683 (E_RNA) where: Base-Base interactions energy: -224.007 where: short stacking energy: -84.576 Base-Backbone interact. energy: -0.210 local terms energy: -95.591210 where: bonds (distance) C4'-P energy: -16.374 bonds (distance) P-C4' energy: -24.283 flat angles C4'-P-C4' energy: -18.384 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -24.973 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: 3 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -329.028198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.028198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.028198 (E_RNA) where: Base-Base interactions energy: -212.569 where: short stacking energy: -98.691 Base-Backbone interact. energy: -0.119 local terms energy: -116.339969 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -22.615 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -15.317 tors. eta vs tors. theta energy: -31.011 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: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -295.620311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.620311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.620311 (E_RNA) where: Base-Base interactions energy: -199.807 where: short stacking energy: -75.416 Base-Backbone interact. energy: -0.034 local terms energy: -95.778750 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -14.661 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -10.769 tors. eta vs tors. theta energy: -27.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -126.362165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.362165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.362165 (E_RNA) where: Base-Base interactions energy: -53.033 where: short stacking energy: -31.029 Base-Backbone interact. energy: -1.070 local terms energy: -72.259774 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -22.892 flat angles C4'-P-C4' energy: -20.544 flat angles P-C4'-P energy: -5.925 tors. eta vs tors. theta energy: -0.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -101.433782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.433782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.433782 (E_RNA) where: Base-Base interactions energy: -38.276 where: short stacking energy: -30.055 Base-Backbone interact. energy: -0.176 local terms energy: -62.982227 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -14.184 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: 8.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -107.379812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.379812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.379812 (E_RNA) where: Base-Base interactions energy: -52.315 where: short stacking energy: -39.269 Base-Backbone interact. energy: 3.529 local terms energy: -58.594466 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -9.701 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -11.433 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -377.405394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.405394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.405394 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.020 local terms energy: -122.784508 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -32.456 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: 10 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -375.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.908445 (E_RNA) where: Base-Base interactions energy: -260.179 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.004 local terms energy: -115.724869 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -22.343 flat angles C4'-P-C4' energy: -19.641 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -377.381315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.381315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.381315 (E_RNA) where: Base-Base interactions energy: -250.992 where: short stacking energy: -111.064 Base-Backbone interact. energy: -0.598 local terms energy: -125.790714 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -33.911 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: 2 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -371.074558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.074558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.074558 (E_RNA) where: Base-Base interactions energy: -258.809 where: short stacking energy: -114.795 Base-Backbone interact. energy: -0.025 local terms energy: -112.240080 where: bonds (distance) C4'-P energy: -18.534 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -20.710 flat angles P-C4'-P energy: -16.586 tors. eta vs tors. theta energy: -34.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -319.140679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.140679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.140679 (E_RNA) where: Base-Base interactions energy: -221.247 where: short stacking energy: -97.394 Base-Backbone interact. energy: -0.437 local terms energy: -97.456329 where: bonds (distance) C4'-P energy: -10.986 bonds (distance) P-C4' energy: -18.286 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -15.771 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -329.118004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.118004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.118004 (E_RNA) where: Base-Base interactions energy: -221.410 where: short stacking energy: -90.920 Base-Backbone interact. energy: -0.308 local terms energy: -107.400063 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -21.744 flat angles P-C4'-P energy: -11.753 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -304.961525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.961525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.961525 (E_RNA) where: Base-Base interactions energy: -200.542 where: short stacking energy: -85.817 Base-Backbone interact. energy: -0.323 local terms energy: -104.096823 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -19.566 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -9.503 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: 8, replica: 1 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -126.419886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.419886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.419886 (E_RNA) where: Base-Base interactions energy: -41.404 where: short stacking energy: -31.699 Base-Backbone interact. energy: -0.280 local terms energy: -84.736060 where: bonds (distance) C4'-P energy: -21.610 bonds (distance) P-C4' energy: -21.400 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -109.817588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.817588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.817588 (E_RNA) where: Base-Base interactions energy: -41.022 where: short stacking energy: -31.528 Base-Backbone interact. energy: -0.329 local terms energy: -68.467015 where: bonds (distance) C4'-P energy: -15.497 bonds (distance) P-C4' energy: -20.482 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -9.923 tors. eta vs tors. theta energy: -4.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -106.549544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.549544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.549544 (E_RNA) where: Base-Base interactions energy: -36.366 where: short stacking energy: -28.557 Base-Backbone interact. energy: -0.875 local terms energy: -69.308107 where: bonds (distance) C4'-P energy: -15.176 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -11.274 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -382.852704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.852704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.852704 (E_RNA) where: Base-Base interactions energy: -265.503 where: short stacking energy: -107.620 Base-Backbone interact. energy: -0.029 local terms energy: -117.320351 where: bonds (distance) C4'-P energy: -20.407 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -32.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -376.888624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.888624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.888624 (E_RNA) where: Base-Base interactions energy: -252.230 where: short stacking energy: -113.540 Base-Backbone interact. energy: -1.264 local terms energy: -123.394423 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -24.306 flat angles P-C4'-P energy: -15.910 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: 3, replica: 2 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -382.299554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.299554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.299554 (E_RNA) where: Base-Base interactions energy: -263.060 where: short stacking energy: -116.763 Base-Backbone interact. energy: 0.460 local terms energy: -119.699312 where: bonds (distance) C4'-P energy: -19.448 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -26.458 flat angles P-C4'-P energy: -15.309 tors. eta vs tors. theta energy: -37.344 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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -378.629802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.629802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.629802 (E_RNA) where: Base-Base interactions energy: -257.814 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.001 local terms energy: -120.814921 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -24.066 flat angles C4'-P-C4' energy: -24.264 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -35.149 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: 4 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -336.516467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.516467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.516467 (E_RNA) where: Base-Base interactions energy: -229.336 where: short stacking energy: -92.141 Base-Backbone interact. energy: -0.111 local terms energy: -107.069857 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -24.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -328.260325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.260325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.260325 (E_RNA) where: Base-Base interactions energy: -222.862 where: short stacking energy: -89.482 Base-Backbone interact. energy: -0.400 local terms energy: -104.999224 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -23.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -295.993032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.993032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.993032 (E_RNA) where: Base-Base interactions energy: -194.326 where: short stacking energy: -82.071 Base-Backbone interact. energy: -0.189 local terms energy: -101.478136 where: bonds (distance) C4'-P energy: -17.726 bonds (distance) P-C4' energy: -18.516 flat angles C4'-P-C4' energy: -25.098 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -25.065 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: 1 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -111.937289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.937289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.937289 (E_RNA) where: Base-Base interactions energy: -49.506 where: short stacking energy: -32.175 Base-Backbone interact. energy: -1.101 local terms energy: -61.330311 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -10.336 flat angles P-C4'-P energy: -7.939 tors. eta vs tors. theta energy: -0.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -124.312666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.312666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.312666 (E_RNA) where: Base-Base interactions energy: -49.312 where: short stacking energy: -32.839 Base-Backbone interact. energy: -0.762 local terms energy: -74.238984 where: bonds (distance) C4'-P energy: -16.579 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -19.415 flat angles P-C4'-P energy: -10.120 tors. eta vs tors. theta energy: -6.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -113.240940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.240940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.240940 (E_RNA) where: Base-Base interactions energy: -41.209 where: short stacking energy: -33.982 Base-Backbone interact. energy: 1.462 local terms energy: -73.494831 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -15.541 flat angles P-C4'-P energy: -9.807 tors. eta vs tors. theta energy: -6.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -388.868975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.868975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.868975 (E_RNA) where: Base-Base interactions energy: -265.379 where: short stacking energy: -118.993 Base-Backbone interact. energy: -0.740 local terms energy: -122.750497 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -18.200 tors. eta vs tors. theta energy: -35.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -384.260665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.260665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.260665 (E_RNA) where: Base-Base interactions energy: -252.433 where: short stacking energy: -111.906 Base-Backbone interact. energy: -0.611 local terms energy: -131.216656 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -25.162 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -19.687 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: 3, replica: 2 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -363.739736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.739736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.739736 (E_RNA) where: Base-Base interactions energy: -246.095 where: short stacking energy: -110.615 Base-Backbone interact. energy: -0.179 local terms energy: -117.466209 where: bonds (distance) C4'-P energy: -24.226 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -17.083 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: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -349.956375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.956375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.956375 (E_RNA) where: Base-Base interactions energy: -232.832 where: short stacking energy: -104.309 Base-Backbone interact. energy: -0.284 local terms energy: -116.840392 where: bonds (distance) C4'-P energy: -24.759 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -24.735 flat angles P-C4'-P energy: -17.667 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -354.484224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.484224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.484224 (E_RNA) where: Base-Base interactions energy: -240.924 where: short stacking energy: -105.827 Base-Backbone interact. energy: -0.047 local terms energy: -113.512494 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -22.888 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -33.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -314.982425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.982425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.982425 (E_RNA) where: Base-Base interactions energy: -210.427 where: short stacking energy: -95.470 Base-Backbone interact. energy: 1.025 local terms energy: -105.580068 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -18.661 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -27.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -309.294201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.294201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.294201 (E_RNA) where: Base-Base interactions energy: -207.144 where: short stacking energy: -86.194 Base-Backbone interact. energy: -0.488 local terms energy: -101.662239 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -18.336 flat angles P-C4'-P energy: -19.869 tors. eta vs tors. theta energy: -24.799 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: 209 Temperature: 1.250000 Total energy: -122.736546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.736546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.736546 (E_RNA) where: Base-Base interactions energy: -51.782 where: short stacking energy: -51.782 Base-Backbone interact. energy: -0.747 local terms energy: -70.206954 where: bonds (distance) C4'-P energy: -14.222 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -18.362 flat angles P-C4'-P energy: -9.741 tors. eta vs tors. theta energy: -5.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -177.565044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.565044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.565044 (E_RNA) where: Base-Base interactions energy: -97.000 where: short stacking energy: -43.951 Base-Backbone interact. energy: -1.844 local terms energy: -78.721086 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -19.042 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -4.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -113.103246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.103246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.103246 (E_RNA) where: Base-Base interactions energy: -42.986 where: short stacking energy: -34.795 Base-Backbone interact. energy: 3.227 local terms energy: -73.345070 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -16.159 flat angles P-C4'-P energy: -7.777 tors. eta vs tors. theta energy: -0.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -389.675760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.675760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.675760 (E_RNA) where: Base-Base interactions energy: -272.091 where: short stacking energy: -119.392 Base-Backbone interact. energy: -0.865 local terms energy: -116.719460 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -13.276 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -388.917966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.917966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.917966 (E_RNA) where: Base-Base interactions energy: -255.594 where: short stacking energy: -108.476 Base-Backbone interact. energy: -0.689 local terms energy: -132.634349 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -26.655 flat angles P-C4'-P energy: -18.029 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: 3, replica: 2 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -372.063720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.063720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.063720 (E_RNA) where: Base-Base interactions energy: -252.108 where: short stacking energy: -109.578 Base-Backbone interact. energy: -0.106 local terms energy: -119.850176 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -32.866 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: 4 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -326.055509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.055509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.055509 (E_RNA) where: Base-Base interactions energy: -227.890 where: short stacking energy: -86.806 Base-Backbone interact. energy: -0.121 local terms energy: -98.044394 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -21.768 flat angles C4'-P-C4' energy: -23.226 flat angles P-C4'-P energy: -7.145 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -349.863548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.863548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.863548 (E_RNA) where: Base-Base interactions energy: -236.195 where: short stacking energy: -96.219 Base-Backbone interact. energy: -0.009 local terms energy: -113.659471 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -13.075 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: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -311.363116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.363116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.363116 (E_RNA) where: Base-Base interactions energy: -211.821 where: short stacking energy: -100.747 Base-Backbone interact. energy: -1.018 local terms energy: -98.524842 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -20.653 flat angles P-C4'-P energy: -2.765 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: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -311.483511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.483511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.483511 (E_RNA) where: Base-Base interactions energy: -207.648 where: short stacking energy: -79.718 Base-Backbone interact. energy: -0.322 local terms energy: -103.513480 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.414 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -28.492 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: 210 Temperature: 1.250000 Total energy: -128.784098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.784098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.784098 (E_RNA) where: Base-Base interactions energy: -51.436 where: short stacking energy: -40.692 Base-Backbone interact. energy: -0.208 local terms energy: -77.140024 where: bonds (distance) C4'-P energy: -19.536 bonds (distance) P-C4' energy: -19.978 flat angles C4'-P-C4' energy: -16.616 flat angles P-C4'-P energy: -17.335 tors. eta vs tors. theta energy: -3.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -114.671329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.671329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.671329 (E_RNA) where: Base-Base interactions energy: -40.327 where: short stacking energy: -35.406 Base-Backbone interact. energy: 0.039 local terms energy: -74.382823 where: bonds (distance) C4'-P energy: -23.890 bonds (distance) P-C4' energy: -15.373 flat angles C4'-P-C4' energy: -13.683 flat angles P-C4'-P energy: -17.420 tors. eta vs tors. theta energy: -4.017 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -125.759459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.759459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.759459 (E_RNA) where: Base-Base interactions energy: -58.151 where: short stacking energy: -29.516 Base-Backbone interact. energy: -0.178 local terms energy: -67.430040 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -13.083 flat angles P-C4'-P energy: -3.866 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -380.914079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.914079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.914079 (E_RNA) where: Base-Base interactions energy: -264.038 where: short stacking energy: -109.881 Base-Backbone interact. energy: -0.682 local terms energy: -116.193936 where: bonds (distance) C4'-P energy: -21.226 bonds (distance) P-C4' energy: -21.183 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -394.747874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.747874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.747874 (E_RNA) where: Base-Base interactions energy: -273.520 where: short stacking energy: -121.519 Base-Backbone interact. energy: -0.088 local terms energy: -121.139286 where: bonds (distance) C4'-P energy: -17.723 bonds (distance) P-C4' energy: -19.536 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -39.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -387.247073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.247073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.247073 (E_RNA) where: Base-Base interactions energy: -252.788 where: short stacking energy: -116.132 Base-Backbone interact. energy: -1.146 local terms energy: -133.313306 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -23.993 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -373.127046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.127046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.127046 (E_RNA) where: Base-Base interactions energy: -262.074 where: short stacking energy: -111.973 Base-Backbone interact. energy: -0.591 local terms energy: -110.462707 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -16.367 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -13.042 tors. eta vs tors. theta energy: -32.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -322.442304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.442304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.442304 (E_RNA) where: Base-Base interactions energy: -220.064 where: short stacking energy: -83.729 Base-Backbone interact. energy: -0.815 local terms energy: -101.563382 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -20.569 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -13.363 tors. eta vs tors. theta energy: -27.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -322.496714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.496714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.496714 (E_RNA) where: Base-Base interactions energy: -219.357 where: short stacking energy: -95.497 Base-Backbone interact. energy: -0.030 local terms energy: -103.109978 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -22.065 flat angles P-C4'-P energy: -17.736 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: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -318.837670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.837670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.837670 (E_RNA) where: Base-Base interactions energy: -219.963 where: short stacking energy: -92.777 Base-Backbone interact. energy: 0.535 local terms energy: -99.409525 where: bonds (distance) C4'-P energy: -15.423 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -23.656 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -131.996538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.996538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.996538 (E_RNA) where: Base-Base interactions energy: -53.546 where: short stacking energy: -44.272 Base-Backbone interact. energy: -0.305 local terms energy: -78.145703 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -14.862 flat angles P-C4'-P energy: -11.109 tors. eta vs tors. theta energy: -6.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -111.894229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.894229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.894229 (E_RNA) where: Base-Base interactions energy: -42.765 where: short stacking energy: -40.137 Base-Backbone interact. energy: -0.652 local terms energy: -68.477091 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -13.409 flat angles C4'-P-C4' energy: -15.190 flat angles P-C4'-P energy: -12.376 tors. eta vs tors. theta energy: -3.748 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -105.193270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.193270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.193270 (E_RNA) where: Base-Base interactions energy: -36.633 where: short stacking energy: -34.053 Base-Backbone interact. energy: 0.735 local terms energy: -69.295836 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -20.265 flat angles P-C4'-P energy: -15.013 tors. eta vs tors. theta energy: 4.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -387.975463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.975463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.975463 (E_RNA) where: Base-Base interactions energy: -254.062 where: short stacking energy: -117.397 Base-Backbone interact. energy: -0.085 local terms energy: -133.827876 where: bonds (distance) C4'-P energy: -25.696 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -376.415964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.415964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.415964 (E_RNA) where: Base-Base interactions energy: -256.573 where: short stacking energy: -114.252 Base-Backbone interact. energy: -0.014 local terms energy: -119.829608 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -25.305 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -382.566168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.566168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.566168 (E_RNA) where: Base-Base interactions energy: -260.916 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.002 local terms energy: -121.648475 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.897 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -369.735506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.735506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.735506 (E_RNA) where: Base-Base interactions energy: -257.533 where: short stacking energy: -112.748 Base-Backbone interact. energy: -0.720 local terms energy: -111.482951 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -16.689 flat angles C4'-P-C4' energy: -21.160 flat angles P-C4'-P energy: -16.300 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: 4 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -347.188960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.188960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.188960 (E_RNA) where: Base-Base interactions energy: -235.424 where: short stacking energy: -91.828 Base-Backbone interact. energy: -0.283 local terms energy: -111.482638 where: bonds (distance) C4'-P energy: -20.904 bonds (distance) P-C4' energy: -21.192 flat angles C4'-P-C4' energy: -25.936 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -29.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -305.191642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.191642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.191642 (E_RNA) where: Base-Base interactions energy: -205.610 where: short stacking energy: -84.125 Base-Backbone interact. energy: -0.674 local terms energy: -98.907698 where: bonds (distance) C4'-P energy: -11.796 bonds (distance) P-C4' energy: -22.848 flat angles C4'-P-C4' energy: -23.299 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -20.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -308.811234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.811234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.811234 (E_RNA) where: Base-Base interactions energy: -212.800 where: short stacking energy: -77.186 Base-Backbone interact. energy: -0.109 local terms energy: -95.902446 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -19.716 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.428 tors. eta vs tors. theta energy: -18.142 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: 6 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -117.130275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.130275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.130275 (E_RNA) where: Base-Base interactions energy: -49.686 where: short stacking energy: -34.649 Base-Backbone interact. energy: 3.029 local terms energy: -70.473326 where: bonds (distance) C4'-P energy: -19.362 bonds (distance) P-C4' energy: -19.293 flat angles C4'-P-C4' energy: -15.567 flat angles P-C4'-P energy: -12.823 tors. eta vs tors. theta energy: -3.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -119.891849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.891849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.891849 (E_RNA) where: Base-Base interactions energy: -47.161 where: short stacking energy: -46.632 Base-Backbone interact. energy: -0.213 local terms energy: -72.517758 where: bonds (distance) C4'-P energy: -16.963 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -12.591 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -8.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -101.849603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.849603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.849603 (E_RNA) where: Base-Base interactions energy: -42.897 where: short stacking energy: -35.808 Base-Backbone interact. energy: -0.204 local terms energy: -58.749013 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -17.505 flat angles C4'-P-C4' energy: -14.753 flat angles P-C4'-P energy: -9.929 tors. eta vs tors. theta energy: 1.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -391.670943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.670943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.670943 (E_RNA) where: Base-Base interactions energy: -266.711 where: short stacking energy: -122.696 Base-Backbone interact. energy: -0.911 local terms energy: -124.049300 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -37.653 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: 213 Temperature: 0.950000 Total energy: -383.839322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.839322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.839322 (E_RNA) where: Base-Base interactions energy: -260.614 where: short stacking energy: -115.644 Base-Backbone interact. energy: -0.023 local terms energy: -123.202870 where: bonds (distance) C4'-P energy: -22.892 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -34.334 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: 3, replica: 7 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -370.954252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.954252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.954252 (E_RNA) where: Base-Base interactions energy: -254.523 where: short stacking energy: -118.623 Base-Backbone interact. energy: 0.701 local terms energy: -117.132328 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -20.199 flat angles C4'-P-C4' energy: -25.450 flat angles P-C4'-P energy: -15.682 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -379.360677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.360677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.360677 (E_RNA) where: Base-Base interactions energy: -257.745 where: short stacking energy: -109.652 Base-Backbone interact. energy: -0.575 local terms energy: -121.040668 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -22.293 flat angles P-C4'-P energy: -19.870 tors. eta vs tors. theta energy: -32.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -328.246258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.246258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.246258 (E_RNA) where: Base-Base interactions energy: -223.789 where: short stacking energy: -89.292 Base-Backbone interact. energy: 0.167 local terms energy: -104.624157 where: bonds (distance) C4'-P energy: -15.849 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -19.510 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -26.009 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: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -329.097020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.097020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.097020 (E_RNA) where: Base-Base interactions energy: -217.888 where: short stacking energy: -89.905 Base-Backbone interact. energy: 0.406 local terms energy: -111.615061 where: bonds (distance) C4'-P energy: -21.879 bonds (distance) P-C4' energy: -24.658 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -25.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -311.857582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.857582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.857582 (E_RNA) where: Base-Base interactions energy: -213.565 where: short stacking energy: -98.533 Base-Backbone interact. energy: -1.622 local terms energy: -96.670692 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -13.643 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -27.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -125.356625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.356625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.356625 (E_RNA) where: Base-Base interactions energy: -57.402 where: short stacking energy: -42.020 Base-Backbone interact. energy: -0.737 local terms energy: -67.217960 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -17.254 flat angles C4'-P-C4' energy: -20.188 flat angles P-C4'-P energy: -4.908 tors. eta vs tors. theta energy: -5.859 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: 9, replica: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -107.126261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.126261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.126261 (E_RNA) where: Base-Base interactions energy: -38.772 where: short stacking energy: -35.378 Base-Backbone interact. energy: -0.484 local terms energy: -67.870794 where: bonds (distance) C4'-P energy: -20.948 bonds (distance) P-C4' energy: -20.417 flat angles C4'-P-C4' energy: -15.958 flat angles P-C4'-P energy: -8.515 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -126.999537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.999537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.999537 (E_RNA) where: Base-Base interactions energy: -49.032 where: short stacking energy: -40.492 Base-Backbone interact. energy: -0.321 local terms energy: -77.646090 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -17.029 flat angles P-C4'-P energy: -10.215 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -400.932080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.932080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.932080 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -127.382 Base-Backbone interact. energy: -0.022 local terms energy: -133.884177 where: bonds (distance) C4'-P energy: -27.124 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -20.170 tors. eta vs tors. theta energy: -36.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -378.208282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.208282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.208282 (E_RNA) where: Base-Base interactions energy: -253.341 where: short stacking energy: -111.910 Base-Backbone interact. energy: -0.004 local terms energy: -124.863096 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -16.290 tors. eta vs tors. theta energy: -32.099 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: 3, replica: 7 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -378.750025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.750025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.750025 (E_RNA) where: Base-Base interactions energy: -257.595 where: short stacking energy: -112.960 Base-Backbone interact. energy: 2.907 local terms energy: -124.062897 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -20.420 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -33.138 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: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -365.648207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.648207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.648207 (E_RNA) where: Base-Base interactions energy: -239.309 where: short stacking energy: -103.078 Base-Backbone interact. energy: -0.002 local terms energy: -126.337054 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -323.627926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.627926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.627926 (E_RNA) where: Base-Base interactions energy: -212.465 where: short stacking energy: -81.493 Base-Backbone interact. energy: -0.571 local terms energy: -110.592041 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -24.993 flat angles C4'-P-C4' energy: -24.460 flat angles P-C4'-P energy: -13.525 tors. eta vs tors. theta energy: -25.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -314.125679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.125679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.125679 (E_RNA) where: Base-Base interactions energy: -202.238 where: short stacking energy: -87.744 Base-Backbone interact. energy: -0.052 local terms energy: -111.835671 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -19.695 flat angles P-C4'-P energy: -17.434 tors. eta vs tors. theta energy: -28.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -316.214535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.214535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.214535 (E_RNA) where: Base-Base interactions energy: -201.348 where: short stacking energy: -91.635 Base-Backbone interact. energy: -0.675 local terms energy: -114.191568 where: bonds (distance) C4'-P energy: -20.174 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -30.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -129.534675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.534675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.534675 (E_RNA) where: Base-Base interactions energy: -52.454 where: short stacking energy: -32.990 Base-Backbone interact. energy: -0.187 local terms energy: -76.893234 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -17.619 flat angles P-C4'-P energy: -16.520 tors. eta vs tors. theta energy: -3.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -108.895054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.895054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.895054 (E_RNA) where: Base-Base interactions energy: -37.186 where: short stacking energy: -34.764 Base-Backbone interact. energy: -0.108 local terms energy: -71.601184 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -21.799 flat angles C4'-P-C4' energy: -12.083 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -0.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -113.520714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.520714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.520714 (E_RNA) where: Base-Base interactions energy: -43.515 where: short stacking energy: -43.282 Base-Backbone interact. energy: 0.641 local terms energy: -70.647029 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -19.357 flat angles C4'-P-C4' energy: -18.249 flat angles P-C4'-P energy: -14.652 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: 10 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -387.504765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.504765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.504765 (E_RNA) where: Base-Base interactions energy: -262.775 where: short stacking energy: -113.797 Base-Backbone interact. energy: -0.008 local terms energy: -124.721985 where: bonds (distance) C4'-P energy: -23.489 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.745 flat angles P-C4'-P energy: -22.374 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -384.501213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.501213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.501213 (E_RNA) where: Base-Base interactions energy: -260.330 where: short stacking energy: -117.445 Base-Backbone interact. energy: -0.740 local terms energy: -123.430887 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -36.597 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: 2 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -381.872503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.872503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.872503 (E_RNA) where: Base-Base interactions energy: -262.491 where: short stacking energy: -115.151 Base-Backbone interact. energy: -0.002 local terms energy: -119.379707 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -24.547 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -32.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -370.407936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.407936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.407936 (E_RNA) where: Base-Base interactions energy: -253.041 where: short stacking energy: -113.320 Base-Backbone interact. energy: -0.009 local terms energy: -117.357789 where: bonds (distance) C4'-P energy: -19.266 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -20.140 flat angles P-C4'-P energy: -15.751 tors. eta vs tors. theta energy: -35.446 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: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -328.410686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.410686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.410686 (E_RNA) where: Base-Base interactions energy: -220.475 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.387 local terms energy: -107.548202 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -24.366 flat angles P-C4'-P energy: -13.417 tors. eta vs tors. theta energy: -25.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -319.281637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.281637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.281637 (E_RNA) where: Base-Base interactions energy: -216.530 where: short stacking energy: -92.774 Base-Backbone interact. energy: -0.073 local terms energy: -102.678593 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -15.990 flat angles C4'-P-C4' energy: -19.800 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -28.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -306.238304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.238304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.238304 (E_RNA) where: Base-Base interactions energy: -208.457 where: short stacking energy: -80.950 Base-Backbone interact. energy: -0.097 local terms energy: -97.683821 where: bonds (distance) C4'-P energy: -20.007 bonds (distance) P-C4' energy: -15.493 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -21.427 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: 8, replica: 8 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -116.584791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.584791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.584791 (E_RNA) where: Base-Base interactions energy: -46.397 where: short stacking energy: -40.665 Base-Backbone interact. energy: -0.436 local terms energy: -69.752153 where: bonds (distance) C4'-P energy: -15.658 bonds (distance) P-C4' energy: -16.059 flat angles C4'-P-C4' energy: -21.382 flat angles P-C4'-P energy: -11.516 tors. eta vs tors. theta energy: -5.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -113.762380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.762380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.762380 (E_RNA) where: Base-Base interactions energy: -40.331 where: short stacking energy: -32.920 Base-Backbone interact. energy: -0.191 local terms energy: -73.240000 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -8.294 tors. eta vs tors. theta energy: -1.769 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: 6 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -111.350756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.350756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.350756 (E_RNA) where: Base-Base interactions energy: -40.853 where: short stacking energy: -38.322 Base-Backbone interact. energy: -0.279 local terms energy: -70.219038 where: bonds (distance) C4'-P energy: -17.409 bonds (distance) P-C4' energy: -15.673 flat angles C4'-P-C4' energy: -16.866 flat angles P-C4'-P energy: -14.591 tors. eta vs tors. theta energy: -5.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -392.601331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.601331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.601331 (E_RNA) where: Base-Base interactions energy: -269.022 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.288 local terms energy: -123.291669 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -19.792 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: 10 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -385.121842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.121842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.121842 (E_RNA) where: Base-Base interactions energy: -264.045 where: short stacking energy: -116.510 Base-Backbone interact. energy: -0.601 local terms energy: -120.475872 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -23.292 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -33.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -383.566504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.566504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.566504 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -126.959 Base-Backbone interact. energy: -0.020 local terms energy: -118.842719 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -36.360 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: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -355.136983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.136983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.136983 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -109.851 Base-Backbone interact. energy: 0.519 local terms energy: -107.343899 where: bonds (distance) C4'-P energy: -14.743 bonds (distance) P-C4' energy: -17.968 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -358.714911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.714911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.714911 (E_RNA) where: Base-Base interactions energy: -246.886 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.416 local terms energy: -111.413436 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -21.824 flat angles C4'-P-C4' energy: -24.063 flat angles P-C4'-P energy: -12.752 tors. eta vs tors. theta energy: -32.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -327.862065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.862065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.862065 (E_RNA) where: Base-Base interactions energy: -216.804 where: short stacking energy: -91.057 Base-Backbone interact. energy: -0.242 local terms energy: -110.815405 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -18.801 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -28.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -293.696726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.696726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.696726 (E_RNA) where: Base-Base interactions energy: -195.034 where: short stacking energy: -73.930 Base-Backbone interact. energy: -0.133 local terms energy: -98.529538 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -15.813 flat angles C4'-P-C4' energy: -20.064 flat angles P-C4'-P energy: -14.868 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: 8, replica: 8 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -141.338368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.338368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.338368 (E_RNA) where: Base-Base interactions energy: -60.044 where: short stacking energy: -56.108 Base-Backbone interact. energy: 0.095 local terms energy: -81.389615 where: bonds (distance) C4'-P energy: -18.181 bonds (distance) P-C4' energy: -16.003 flat angles C4'-P-C4' energy: -22.139 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -138.755302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.755302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.755302 (E_RNA) where: Base-Base interactions energy: -49.224 where: short stacking energy: -45.263 Base-Backbone interact. energy: -0.324 local terms energy: -89.207777 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -6.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -108.275554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.275554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.275554 (E_RNA) where: Base-Base interactions energy: -38.643 where: short stacking energy: -36.419 Base-Backbone interact. energy: 1.629 local terms energy: -71.261211 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -21.205 flat angles C4'-P-C4' energy: -10.972 flat angles P-C4'-P energy: -12.533 tors. eta vs tors. theta energy: -7.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -380.518914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.518914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.518914 (E_RNA) where: Base-Base interactions energy: -258.962 where: short stacking energy: -111.304 Base-Backbone interact. energy: -0.088 local terms energy: -121.469291 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -18.871 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -34.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -386.404211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.404211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.404211 (E_RNA) where: Base-Base interactions energy: -259.655 where: short stacking energy: -116.363 Base-Backbone interact. energy: -0.006 local terms energy: -126.743079 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -26.487 flat angles P-C4'-P energy: -17.945 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: 3, replica: 2 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -379.204996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.204996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.204996 (E_RNA) where: Base-Base interactions energy: -252.582 where: short stacking energy: -118.565 Base-Backbone interact. energy: -0.103 local terms energy: -126.519922 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -22.090 flat angles C4'-P-C4' energy: -26.514 flat angles P-C4'-P energy: -19.228 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -372.561144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.561144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.561144 (E_RNA) where: Base-Base interactions energy: -250.700 where: short stacking energy: -112.605 Base-Backbone interact. energy: -0.549 local terms energy: -121.312284 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -20.332 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -33.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -371.075891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.075891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.075891 (E_RNA) where: Base-Base interactions energy: -248.978 where: short stacking energy: -105.490 Base-Backbone interact. energy: -0.094 local terms energy: -122.004336 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.648 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -311.099170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.099170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.099170 (E_RNA) where: Base-Base interactions energy: -209.367 where: short stacking energy: -82.493 Base-Backbone interact. energy: -0.240 local terms energy: -101.491826 where: bonds (distance) C4'-P energy: -16.319 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -22.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -300.472752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.472752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.472752 (E_RNA) where: Base-Base interactions energy: -197.707 where: short stacking energy: -84.056 Base-Backbone interact. energy: -0.317 local terms energy: -102.448443 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -10.492 tors. eta vs tors. theta energy: -24.499 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: 6 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -116.096431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.096431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.096431 (E_RNA) where: Base-Base interactions energy: -37.122 where: short stacking energy: -32.487 Base-Backbone interact. energy: -0.650 local terms energy: -78.324265 where: bonds (distance) C4'-P energy: -18.934 bonds (distance) P-C4' energy: -20.836 flat angles C4'-P-C4' energy: -16.450 flat angles P-C4'-P energy: -15.894 tors. eta vs tors. theta energy: -6.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -120.213643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.213643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.213643 (E_RNA) where: Base-Base interactions energy: -48.109 where: short stacking energy: -48.109 Base-Backbone interact. energy: -0.654 local terms energy: -71.450579 where: bonds (distance) C4'-P energy: -21.514 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -13.884 flat angles P-C4'-P energy: -5.734 tors. eta vs tors. theta energy: -10.382 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: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -108.945993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.945993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.945993 (E_RNA) where: Base-Base interactions energy: -43.321 where: short stacking energy: -42.120 Base-Backbone interact. energy: -0.357 local terms energy: -65.267493 where: bonds (distance) C4'-P energy: -20.725 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -13.891 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: 3.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -391.878835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.878835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.878835 (E_RNA) where: Base-Base interactions energy: -269.546 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.597 local terms energy: -121.735218 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -25.733 flat angles P-C4'-P energy: -19.042 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: 2, replica: 7 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -368.414422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.414422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.414422 (E_RNA) where: Base-Base interactions energy: -244.471 where: short stacking energy: -111.532 Base-Backbone interact. energy: -0.022 local terms energy: -123.921355 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -35.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -384.114257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.114257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.114257 (E_RNA) where: Base-Base interactions energy: -256.645 where: short stacking energy: -120.325 Base-Backbone interact. energy: -0.003 local terms energy: -127.465941 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.430 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -19.144 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -366.260103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.260103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.260103 (E_RNA) where: Base-Base interactions energy: -249.411 where: short stacking energy: -111.443 Base-Backbone interact. energy: -0.079 local terms energy: -116.770338 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -15.781 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: 5, replica: 5 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -333.984579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.984579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.984579 (E_RNA) where: Base-Base interactions energy: -226.016 where: short stacking energy: -108.154 Base-Backbone interact. energy: 0.307 local terms energy: -108.275678 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.023 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -32.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -351.099527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.099527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.099527 (E_RNA) where: Base-Base interactions energy: -235.754 where: short stacking energy: -104.511 Base-Backbone interact. energy: -0.017 local terms energy: -115.328637 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -26.210 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -12.389 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: 7, replica: 4 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -314.309084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.309084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.309084 (E_RNA) where: Base-Base interactions energy: -213.280 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.102 local terms energy: -100.927317 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -19.076 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -11.085 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -132.790621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.790621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.790621 (E_RNA) where: Base-Base interactions energy: -60.454 where: short stacking energy: -52.971 Base-Backbone interact. energy: -0.743 local terms energy: -71.592914 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -20.755 flat angles C4'-P-C4' energy: -13.512 flat angles P-C4'-P energy: -10.826 tors. eta vs tors. theta energy: -6.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -113.737663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.737663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.737663 (E_RNA) where: Base-Base interactions energy: -44.240 where: short stacking energy: -41.961 Base-Backbone interact. energy: 1.626 local terms energy: -71.123889 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -23.703 flat angles C4'-P-C4' energy: -15.850 flat angles P-C4'-P energy: -8.703 tors. eta vs tors. theta energy: -2.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -102.767624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.767624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.767624 (E_RNA) where: Base-Base interactions energy: -45.486 where: short stacking energy: -33.090 Base-Backbone interact. energy: 1.112 local terms energy: -58.394008 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -15.490 flat angles C4'-P-C4' energy: -17.153 flat angles P-C4'-P energy: -8.217 tors. eta vs tors. theta energy: 1.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -394.048623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.048623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.048623 (E_RNA) where: Base-Base interactions energy: -267.469 where: short stacking energy: -124.817 Base-Backbone interact. energy: -0.739 local terms energy: -125.840094 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -15.204 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: 219 Temperature: 0.950000 Total energy: -390.835983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.835983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.835983 (E_RNA) where: Base-Base interactions energy: -270.917 where: short stacking energy: -120.657 Base-Backbone interact. energy: -0.009 local terms energy: -119.910044 where: bonds (distance) C4'-P energy: -18.138 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -27.536 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -35.443 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: 219 Temperature: 1.000000 Total energy: -384.339825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.339825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.339825 (E_RNA) where: Base-Base interactions energy: -270.111 where: short stacking energy: -126.542 Base-Backbone interact. energy: -0.010 local terms energy: -114.219071 where: bonds (distance) C4'-P energy: -14.759 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -13.653 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -367.079760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.079760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.079760 (E_RNA) where: Base-Base interactions energy: -257.764 where: short stacking energy: -113.231 Base-Backbone interact. energy: -0.119 local terms energy: -109.196982 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -18.522 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -34.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -317.620113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.620113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.620113 (E_RNA) where: Base-Base interactions energy: -213.416 where: short stacking energy: -90.241 Base-Backbone interact. energy: -0.166 local terms energy: -104.038429 where: bonds (distance) C4'-P energy: -18.272 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -17.681 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -26.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -325.223853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.223853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.223853 (E_RNA) where: Base-Base interactions energy: -218.479 where: short stacking energy: -90.422 Base-Backbone interact. energy: -0.020 local terms energy: -106.724042 where: bonds (distance) C4'-P energy: -13.971 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -23.582 flat angles P-C4'-P energy: -16.718 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: 7, replica: 3 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -309.940756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.940756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.940756 (E_RNA) where: Base-Base interactions energy: -210.282 where: short stacking energy: -88.805 Base-Backbone interact. energy: -0.276 local terms energy: -99.382853 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -15.480 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -17.270 tors. eta vs tors. theta energy: -29.740 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: 1 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -128.335161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.335161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.335161 (E_RNA) where: Base-Base interactions energy: -62.236 where: short stacking energy: -33.168 Base-Backbone interact. energy: -0.477 local terms energy: -65.622086 where: bonds (distance) C4'-P energy: -20.222 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -16.168 flat angles P-C4'-P energy: -7.588 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: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -118.367756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.367756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.367756 (E_RNA) where: Base-Base interactions energy: -50.122 where: short stacking energy: -34.484 Base-Backbone interact. energy: -0.196 local terms energy: -68.050045 where: bonds (distance) C4'-P energy: -19.970 bonds (distance) P-C4' energy: -13.292 flat angles C4'-P-C4' energy: -20.700 flat angles P-C4'-P energy: -7.662 tors. eta vs tors. theta energy: -6.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -106.465653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.465653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.465653 (E_RNA) where: Base-Base interactions energy: -27.660 where: short stacking energy: -23.960 Base-Backbone interact. energy: -0.619 local terms energy: -78.186113 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -18.999 flat angles P-C4'-P energy: -9.999 tors. eta vs tors. theta energy: -1.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -394.105815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.105815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.105815 (E_RNA) where: Base-Base interactions energy: -266.528 where: short stacking energy: -119.639 Base-Backbone interact. energy: -0.307 local terms energy: -127.271238 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -25.607 flat angles P-C4'-P energy: -20.088 tors. eta vs tors. theta energy: -32.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -377.927806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.927806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.927806 (E_RNA) where: Base-Base interactions energy: -255.789 where: short stacking energy: -115.884 Base-Backbone interact. energy: -0.003 local terms energy: -122.136315 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -13.463 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: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -377.799251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.799251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.799251 (E_RNA) where: Base-Base interactions energy: -263.569 where: short stacking energy: -117.543 Base-Backbone interact. energy: -0.580 local terms energy: -113.650268 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -32.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -363.770017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.770017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.770017 (E_RNA) where: Base-Base interactions energy: -261.781 where: short stacking energy: -111.034 Base-Backbone interact. energy: -0.281 local terms energy: -101.707912 where: bonds (distance) C4'-P energy: -16.436 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -20.577 flat angles P-C4'-P energy: -13.273 tors. eta vs tors. theta energy: -29.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -323.811338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.811338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.811338 (E_RNA) where: Base-Base interactions energy: -215.180 where: short stacking energy: -93.279 Base-Backbone interact. energy: -0.113 local terms energy: -108.518074 where: bonds (distance) C4'-P energy: -13.978 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -25.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -323.016115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.016115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.016115 (E_RNA) where: Base-Base interactions energy: -220.607 where: short stacking energy: -101.047 Base-Backbone interact. energy: -0.096 local terms energy: -102.313300 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -19.651 flat angles P-C4'-P energy: -13.159 tors. eta vs tors. theta energy: -32.931 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: 3 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -324.912179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.912179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.912179 (E_RNA) where: Base-Base interactions energy: -215.148 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.790 local terms energy: -108.974530 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -18.100 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -16.014 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: 8, replica: 1 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -147.350752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.350752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.350752 (E_RNA) where: Base-Base interactions energy: -74.697 where: short stacking energy: -47.897 Base-Backbone interact. energy: -0.300 local terms energy: -72.353809 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -8.749 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: 8 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -120.801466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.801466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.801466 (E_RNA) where: Base-Base interactions energy: -42.994 where: short stacking energy: -42.994 Base-Backbone interact. energy: -0.016 local terms energy: -77.790991 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -15.377 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -4.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -109.678314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.678314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.678314 (E_RNA) where: Base-Base interactions energy: -45.758 where: short stacking energy: -42.325 Base-Backbone interact. energy: -0.464 local terms energy: -63.456237 where: bonds (distance) C4'-P energy: -14.945 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -17.668 flat angles P-C4'-P energy: -10.726 tors. eta vs tors. theta energy: -2.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -394.556362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.556362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.556362 (E_RNA) where: Base-Base interactions energy: -267.528 where: short stacking energy: -123.543 Base-Backbone interact. energy: -0.007 local terms energy: -127.021451 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -18.938 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -36.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -380.103031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.103031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.103031 (E_RNA) where: Base-Base interactions energy: -258.150 where: short stacking energy: -114.718 Base-Backbone interact. energy: -0.537 local terms energy: -121.415683 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -21.943 flat angles C4'-P-C4' energy: -25.146 flat angles P-C4'-P energy: -16.544 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -382.903106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.903106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.903106 (E_RNA) where: Base-Base interactions energy: -262.797 where: short stacking energy: -124.910 Base-Backbone interact. energy: -0.084 local terms energy: -120.022200 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -10.194 tors. eta vs tors. theta energy: -35.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -370.434513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.434513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.434513 (E_RNA) where: Base-Base interactions energy: -250.311 where: short stacking energy: -104.426 Base-Backbone interact. energy: -0.592 local terms energy: -119.531177 where: bonds (distance) C4'-P energy: -19.399 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -307.396290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.396290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.396290 (E_RNA) where: Base-Base interactions energy: -216.201 where: short stacking energy: -99.051 Base-Backbone interact. energy: -0.803 local terms energy: -90.392056 where: bonds (distance) C4'-P energy: -12.368 bonds (distance) P-C4' energy: -14.791 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -14.232 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: 3 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -325.557371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.557371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.557371 (E_RNA) where: Base-Base interactions energy: -221.231 where: short stacking energy: -90.937 Base-Backbone interact. energy: -0.072 local terms energy: -104.253776 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -20.068 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -15.908 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -300.417707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.417707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.417707 (E_RNA) where: Base-Base interactions energy: -207.372 where: short stacking energy: -94.186 Base-Backbone interact. energy: -0.369 local terms energy: -92.676857 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -17.690 flat angles C4'-P-C4' energy: -20.291 flat angles P-C4'-P energy: -7.659 tors. eta vs tors. theta energy: -28.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -123.168466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.168466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.168466 (E_RNA) where: Base-Base interactions energy: -55.328 where: short stacking energy: -34.585 Base-Backbone interact. energy: -0.326 local terms energy: -67.514537 where: bonds (distance) C4'-P energy: -17.295 bonds (distance) P-C4' energy: -16.466 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -9.192 tors. eta vs tors. theta energy: -1.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -125.940478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.940478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.940478 (E_RNA) where: Base-Base interactions energy: -51.470 where: short stacking energy: -40.453 Base-Backbone interact. energy: -0.282 local terms energy: -74.188501 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -19.587 flat angles P-C4'-P energy: -7.327 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -111.308686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.308686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.308686 (E_RNA) where: Base-Base interactions energy: -37.063 where: short stacking energy: -35.352 Base-Backbone interact. energy: -0.387 local terms energy: -73.857996 where: bonds (distance) C4'-P energy: -20.213 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -19.664 flat angles P-C4'-P energy: -6.614 tors. eta vs tors. theta energy: -3.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -398.809023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.809023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.809023 (E_RNA) where: Base-Base interactions energy: -272.786 where: short stacking energy: -116.059 Base-Backbone interact. energy: -0.061 local terms energy: -125.961804 where: bonds (distance) C4'-P energy: -21.471 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -20.090 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: 2, replica: 7 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -377.080909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.080909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.080909 (E_RNA) where: Base-Base interactions energy: -260.732 where: short stacking energy: -112.280 Base-Backbone interact. energy: -0.456 local terms energy: -115.892394 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -22.261 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -29.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -381.913331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.913331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.913331 (E_RNA) where: Base-Base interactions energy: -265.063 where: short stacking energy: -122.432 Base-Backbone interact. energy: -1.091 local terms energy: -115.759726 where: bonds (distance) C4'-P energy: -18.279 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -38.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -369.227197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.227197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.227197 (E_RNA) where: Base-Base interactions energy: -258.762 where: short stacking energy: -121.742 Base-Backbone interact. energy: -0.003 local terms energy: -110.461721 where: bonds (distance) C4'-P energy: -21.010 bonds (distance) P-C4' energy: -17.339 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -15.339 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: 5, replica: 5 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -321.298881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.298881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.298881 (E_RNA) where: Base-Base interactions energy: -223.274 where: short stacking energy: -95.791 Base-Backbone interact. energy: -0.262 local terms energy: -97.762814 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -12.962 tors. eta vs tors. theta energy: -24.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -340.926209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.926209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.926209 (E_RNA) where: Base-Base interactions energy: -229.529 where: short stacking energy: -103.856 Base-Backbone interact. energy: -0.087 local terms energy: -111.309770 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -295.347844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.347844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.347844 (E_RNA) where: Base-Base interactions energy: -193.872 where: short stacking energy: -73.997 Base-Backbone interact. energy: 0.572 local terms energy: -102.047026 where: bonds (distance) C4'-P energy: -18.332 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -127.967187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.967187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.967187 (E_RNA) where: Base-Base interactions energy: -52.662 where: short stacking energy: -34.464 Base-Backbone interact. energy: 0.419 local terms energy: -75.724313 where: bonds (distance) C4'-P energy: -17.342 bonds (distance) P-C4' energy: -22.137 flat angles C4'-P-C4' energy: -18.732 flat angles P-C4'-P energy: -11.277 tors. eta vs tors. theta energy: -6.236 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -114.835682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.835682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.835682 (E_RNA) where: Base-Base interactions energy: -41.331 where: short stacking energy: -33.233 Base-Backbone interact. energy: -0.317 local terms energy: -73.188110 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -12.477 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -104.466893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.466893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.466893 (E_RNA) where: Base-Base interactions energy: -39.578 where: short stacking energy: -27.751 Base-Backbone interact. energy: 0.293 local terms energy: -65.181463 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -10.278 flat angles P-C4'-P energy: -12.023 tors. eta vs tors. theta energy: 2.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -384.176019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.176019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.176019 (E_RNA) where: Base-Base interactions energy: -267.842 where: short stacking energy: -113.713 Base-Backbone interact. energy: -0.117 local terms energy: -116.216959 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -31.485 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: 7 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -388.644007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.644007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.644007 (E_RNA) where: Base-Base interactions energy: -262.575 where: short stacking energy: -109.475 Base-Backbone interact. energy: -0.116 local terms energy: -125.953413 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -35.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -378.678435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.678435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.678435 (E_RNA) where: Base-Base interactions energy: -262.168 where: short stacking energy: -125.678 Base-Backbone interact. energy: -0.688 local terms energy: -115.822334 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -20.476 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -18.531 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: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -375.501923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.501923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.501923 (E_RNA) where: Base-Base interactions energy: -255.994 where: short stacking energy: -109.261 Base-Backbone interact. energy: 0.585 local terms energy: -120.092984 where: bonds (distance) C4'-P energy: -18.401 bonds (distance) P-C4' energy: -23.670 flat angles C4'-P-C4' energy: -24.244 flat angles P-C4'-P energy: -19.212 tors. eta vs tors. theta energy: -34.566 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: 5 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -322.642074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.642074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.642074 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -93.587 Base-Backbone interact. energy: -0.225 local terms energy: -94.809793 where: bonds (distance) C4'-P energy: -20.578 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -319.916709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.916709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.916709 (E_RNA) where: Base-Base interactions energy: -214.058 where: short stacking energy: -87.636 Base-Backbone interact. energy: -1.082 local terms energy: -104.777267 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -21.170 flat angles P-C4'-P energy: -12.016 tors. eta vs tors. theta energy: -30.795 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: 3 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -340.277783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.277783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.277783 (E_RNA) where: Base-Base interactions energy: -224.035 where: short stacking energy: -96.261 Base-Backbone interact. energy: -0.561 local terms energy: -115.681984 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -24.109 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: -29.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -124.478267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.478267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.478267 (E_RNA) where: Base-Base interactions energy: -51.492 where: short stacking energy: -37.746 Base-Backbone interact. energy: -0.311 local terms energy: -72.675337 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -25.064 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.609 tors. eta vs tors. theta energy: -2.003 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: 9, replica: 8 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -158.557045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.557045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.557045 (E_RNA) where: Base-Base interactions energy: -72.612 where: short stacking energy: -36.692 Base-Backbone interact. energy: 2.169 local terms energy: -88.113392 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -24.590 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -10.212 tors. eta vs tors. theta energy: -4.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -95.821129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.821129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.821129 (E_RNA) where: Base-Base interactions energy: -37.934 where: short stacking energy: -24.522 Base-Backbone interact. energy: 1.623 local terms energy: -59.510098 where: bonds (distance) C4'-P energy: -17.839 bonds (distance) P-C4' energy: -19.077 flat angles C4'-P-C4' energy: -14.998 flat angles P-C4'-P energy: -8.557 tors. eta vs tors. theta energy: 0.961 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -376.971674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.971674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.971674 (E_RNA) where: Base-Base interactions energy: -264.312 where: short stacking energy: -105.215 Base-Backbone interact. energy: -0.119 local terms energy: -112.540532 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -22.156 flat angles P-C4'-P energy: -15.880 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: 2, replica: 7 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -377.342188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.342188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.342188 (E_RNA) where: Base-Base interactions energy: -255.041 where: short stacking energy: -110.423 Base-Backbone interact. energy: -0.083 local terms energy: -122.218630 where: bonds (distance) C4'-P energy: -19.878 bonds (distance) P-C4' energy: -20.104 flat angles C4'-P-C4' energy: -27.900 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -32.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -381.155757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.155757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.155757 (E_RNA) where: Base-Base interactions energy: -256.686 where: short stacking energy: -117.277 Base-Backbone interact. energy: -0.001 local terms energy: -124.468939 where: bonds (distance) C4'-P energy: -22.749 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -354.653627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.653627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.653627 (E_RNA) where: Base-Base interactions energy: -244.403 where: short stacking energy: -106.710 Base-Backbone interact. energy: -0.195 local terms energy: -110.054828 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -28.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -314.375375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.375375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.375375 (E_RNA) where: Base-Base interactions energy: -204.768 where: short stacking energy: -95.917 Base-Backbone interact. energy: -0.223 local terms energy: -109.383970 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -19.726 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -26.296 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -308.912628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.912628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.912628 (E_RNA) where: Base-Base interactions energy: -206.797 where: short stacking energy: -85.372 Base-Backbone interact. energy: -0.197 local terms energy: -101.918559 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -25.040 flat angles C4'-P-C4' energy: -18.945 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -27.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -333.253179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.253179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.253179 (E_RNA) where: Base-Base interactions energy: -217.834 where: short stacking energy: -100.761 Base-Backbone interact. energy: -0.579 local terms energy: -114.840353 where: bonds (distance) C4'-P energy: -17.465 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -17.322 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: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -129.088222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.088222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.088222 (E_RNA) where: Base-Base interactions energy: -48.089 where: short stacking energy: -48.089 Base-Backbone interact. energy: -0.891 local terms energy: -80.107906 where: bonds (distance) C4'-P energy: -18.170 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -7.842 tors. eta vs tors. theta energy: -9.396 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: 8 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -164.942522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.942522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.942522 (E_RNA) where: Base-Base interactions energy: -79.145 where: short stacking energy: -45.333 Base-Backbone interact. energy: 0.782 local terms energy: -86.579478 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -18.981 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: -8.258 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: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -105.018241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.018241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.018241 (E_RNA) where: Base-Base interactions energy: -48.618 where: short stacking energy: -29.913 Base-Backbone interact. energy: -0.332 local terms energy: -56.068438 where: bonds (distance) C4'-P energy: -16.517 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -14.450 flat angles P-C4'-P energy: -9.558 tors. eta vs tors. theta energy: 3.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -396.022353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.022353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.022353 (E_RNA) where: Base-Base interactions energy: -269.472 where: short stacking energy: -123.894 Base-Backbone interact. energy: -0.001 local terms energy: -126.549764 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -25.998 flat angles C4'-P-C4' energy: -24.602 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -389.416665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.416665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.416665 (E_RNA) where: Base-Base interactions energy: -259.411 where: short stacking energy: -114.996 Base-Backbone interact. energy: -0.584 local terms energy: -129.421520 where: bonds (distance) C4'-P energy: -17.337 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -389.237860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.237860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.237860 (E_RNA) where: Base-Base interactions energy: -271.596 where: short stacking energy: -118.501 Base-Backbone interact. energy: -0.019 local terms energy: -117.623022 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -17.620 flat angles C4'-P-C4' energy: -25.219 flat angles P-C4'-P energy: -15.049 tors. eta vs tors. theta energy: -38.027 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: 4, replica: 2 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -370.672558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.672558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.672558 (E_RNA) where: Base-Base interactions energy: -252.336 where: short stacking energy: -117.632 Base-Backbone interact. energy: -0.009 local terms energy: -118.327631 where: bonds (distance) C4'-P energy: -23.107 bonds (distance) P-C4' energy: -19.056 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -16.564 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -326.498676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.498676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.498676 (E_RNA) where: Base-Base interactions energy: -233.195 where: short stacking energy: -103.364 Base-Backbone interact. energy: -0.180 local terms energy: -93.124206 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -16.719 flat angles C4'-P-C4' energy: -19.329 flat angles P-C4'-P energy: -10.007 tors. eta vs tors. theta energy: -30.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -372.059968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.059968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.059968 (E_RNA) where: Base-Base interactions energy: -254.295 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.003 local terms energy: -117.761503 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -18.185 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -318.160500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.160500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.160500 (E_RNA) where: Base-Base interactions energy: -214.584 where: short stacking energy: -87.123 Base-Backbone interact. energy: -0.159 local terms energy: -103.418369 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -17.031 tors. eta vs tors. theta energy: -25.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -173.969381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.969381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.969381 (E_RNA) where: Base-Base interactions energy: -105.286 where: short stacking energy: -52.721 Base-Backbone interact. energy: -0.672 local terms energy: -68.010840 where: bonds (distance) C4'-P energy: -11.600 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -7.442 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -112.425608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.425608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.425608 (E_RNA) where: Base-Base interactions energy: -62.996 where: short stacking energy: -37.860 Base-Backbone interact. energy: 5.341 local terms energy: -54.771103 where: bonds (distance) C4'-P energy: -12.822 bonds (distance) P-C4' energy: -14.459 flat angles C4'-P-C4' energy: -15.843 flat angles P-C4'-P energy: -11.111 tors. eta vs tors. theta energy: -0.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -105.713689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.713689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.713689 (E_RNA) where: Base-Base interactions energy: -48.451 where: short stacking energy: -47.675 Base-Backbone interact. energy: -0.325 local terms energy: -56.938621 where: bonds (distance) C4'-P energy: -11.104 bonds (distance) P-C4' energy: -20.982 flat angles C4'-P-C4' energy: -17.808 flat angles P-C4'-P energy: -9.027 tors. eta vs tors. theta energy: 1.983 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: 1, replica: 9 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -398.157120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.157120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.157120 (E_RNA) where: Base-Base interactions energy: -270.327 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.004 local terms energy: -127.826017 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.355 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -390.215476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.215476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.215476 (E_RNA) where: Base-Base interactions energy: -257.195 where: short stacking energy: -112.173 Base-Backbone interact. energy: -0.872 local terms energy: -132.147871 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -371.432507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.432507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.432507 (E_RNA) where: Base-Base interactions energy: -262.712 where: short stacking energy: -120.229 Base-Backbone interact. energy: -0.712 local terms energy: -108.008626 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -18.572 flat angles C4'-P-C4' energy: -23.080 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -365.765673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.765673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.765673 (E_RNA) where: Base-Base interactions energy: -254.221 where: short stacking energy: -110.128 Base-Backbone interact. energy: 0.936 local terms energy: -112.480887 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -16.753 tors. eta vs tors. theta energy: -33.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -359.504493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.504493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504493 (E_RNA) where: Base-Base interactions energy: -234.629 where: short stacking energy: -111.441 Base-Backbone interact. energy: -1.883 local terms energy: -122.992566 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -16.634 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: 6, replica: 5 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -311.937851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.937851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.937851 (E_RNA) where: Base-Base interactions energy: -203.873 where: short stacking energy: -92.680 Base-Backbone interact. energy: -1.612 local terms energy: -106.452859 where: bonds (distance) C4'-P energy: -17.988 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -19.423 flat angles P-C4'-P energy: -19.166 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -180.934051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.934051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.934051 (E_RNA) where: Base-Base interactions energy: -106.299 where: short stacking energy: -43.973 Base-Backbone interact. energy: -1.851 local terms energy: -72.783664 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -17.822 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -2.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -263.623243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.623243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.623243 (E_RNA) where: Base-Base interactions energy: -175.956 where: short stacking energy: -72.449 Base-Backbone interact. energy: 0.426 local terms energy: -88.094099 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -14.334 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -19.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -109.943373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.943373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.943373 (E_RNA) where: Base-Base interactions energy: -35.116 where: short stacking energy: -32.940 Base-Backbone interact. energy: -0.190 local terms energy: -74.637304 where: bonds (distance) C4'-P energy: -16.073 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -21.522 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: 5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -100.337206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.337206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.337206 (E_RNA) where: Base-Base interactions energy: -33.857 where: short stacking energy: -33.006 Base-Backbone interact. energy: 1.476 local terms energy: -67.956420 where: bonds (distance) C4'-P energy: -16.586 bonds (distance) P-C4' energy: -18.289 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -8.245 tors. eta vs tors. theta energy: -7.530 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: 9 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -391.255978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.255978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.255978 (E_RNA) where: Base-Base interactions energy: -264.997 where: short stacking energy: -121.983 Base-Backbone interact. energy: -0.001 local terms energy: -126.258177 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -35.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -388.936333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.936333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.936333 (E_RNA) where: Base-Base interactions energy: -264.951 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.024 local terms energy: -123.961205 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.843 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -38.334 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: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -385.970721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.970721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.970721 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -124.704 Base-Backbone interact. energy: -0.174 local terms energy: -125.954174 where: bonds (distance) C4'-P energy: -22.777 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -37.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -375.425455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.425455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.425455 (E_RNA) where: Base-Base interactions energy: -253.166 where: short stacking energy: -105.879 Base-Backbone interact. energy: -0.070 local terms energy: -122.189064 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -25.055 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -364.132652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.132652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.132652 (E_RNA) where: Base-Base interactions energy: -244.866 where: short stacking energy: -101.724 Base-Backbone interact. energy: -0.489 local terms energy: -118.778277 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -25.214 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -34.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -312.785251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.785251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.785251 (E_RNA) where: Base-Base interactions energy: -207.628 where: short stacking energy: -90.382 Base-Backbone interact. energy: -0.120 local terms energy: -105.036833 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -15.501 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -30.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -215.244990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.244990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.244990 (E_RNA) where: Base-Base interactions energy: -135.187 where: short stacking energy: -61.120 Base-Backbone interact. energy: 1.096 local terms energy: -81.154354 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -17.481 flat angles P-C4'-P energy: -9.373 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: 8, replica: 4 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -282.996665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.996665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.996665 (E_RNA) where: Base-Base interactions energy: -186.386 where: short stacking energy: -78.529 Base-Backbone interact. energy: -0.757 local terms energy: -95.853561 where: bonds (distance) C4'-P energy: -19.216 bonds (distance) P-C4' energy: -19.301 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -14.811 tors. eta vs tors. theta energy: -20.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -116.825876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.825876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.825876 (E_RNA) where: Base-Base interactions energy: -39.032 where: short stacking energy: -29.411 Base-Backbone interact. energy: -0.663 local terms energy: -77.131341 where: bonds (distance) C4'-P energy: -18.338 bonds (distance) P-C4' energy: -22.965 flat angles C4'-P-C4' energy: -19.622 flat angles P-C4'-P energy: -14.046 tors. eta vs tors. theta energy: -2.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -111.024341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.024341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.024341 (E_RNA) where: Base-Base interactions energy: -45.006 where: short stacking energy: -27.306 Base-Backbone interact. energy: 1.715 local terms energy: -67.734316 where: bonds (distance) C4'-P energy: -14.156 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -21.727 flat angles P-C4'-P energy: -10.099 tors. eta vs tors. theta energy: 0.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -396.096859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.096859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.096859 (E_RNA) where: Base-Base interactions energy: -268.333 where: short stacking energy: -123.031 Base-Backbone interact. energy: -0.338 local terms energy: -127.425442 where: bonds (distance) C4'-P energy: -18.600 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -25.599 flat angles P-C4'-P energy: -20.552 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: 10 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -374.510636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.510636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.510636 (E_RNA) where: Base-Base interactions energy: -248.124 where: short stacking energy: -117.465 Base-Backbone interact. energy: -0.103 local terms energy: -126.283562 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -27.302 flat angles C4'-P-C4' energy: -24.979 flat angles P-C4'-P energy: -14.183 tors. eta vs tors. theta energy: -37.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -383.637078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.637078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.637078 (E_RNA) where: Base-Base interactions energy: -258.306 where: short stacking energy: -119.417 Base-Backbone interact. energy: -0.269 local terms energy: -125.061947 where: bonds (distance) C4'-P energy: -20.902 bonds (distance) P-C4' energy: -21.995 flat angles C4'-P-C4' energy: -26.196 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -37.124 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: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -377.262605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.262605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.262605 (E_RNA) where: Base-Base interactions energy: -257.962 where: short stacking energy: -111.835 Base-Backbone interact. energy: -0.097 local terms energy: -119.203403 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -25.391 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: -35.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -367.415964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.415964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.415964 (E_RNA) where: Base-Base interactions energy: -250.563 where: short stacking energy: -113.196 Base-Backbone interact. energy: -0.236 local terms energy: -116.616799 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -21.091 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -313.921830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.921830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.921830 (E_RNA) where: Base-Base interactions energy: -211.458 where: short stacking energy: -93.156 Base-Backbone interact. energy: -0.142 local terms energy: -102.321998 where: bonds (distance) C4'-P energy: -19.171 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -25.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -297.236810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.236810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.236810 (E_RNA) where: Base-Base interactions energy: -201.229 where: short stacking energy: -71.307 Base-Backbone interact. energy: 0.091 local terms energy: -96.098408 where: bonds (distance) C4'-P energy: -15.613 bonds (distance) P-C4' energy: -19.218 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -19.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -202.567991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.567991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.567991 (E_RNA) where: Base-Base interactions energy: -112.789 where: short stacking energy: -53.012 Base-Backbone interact. energy: -0.261 local terms energy: -89.518247 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -22.776 flat angles C4'-P-C4' energy: -22.242 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -9.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -127.387236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.387236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.387236 (E_RNA) where: Base-Base interactions energy: -56.409 where: short stacking energy: -35.103 Base-Backbone interact. energy: -0.085 local terms energy: -70.893334 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -18.643 flat angles C4'-P-C4' energy: -18.579 flat angles P-C4'-P energy: -9.962 tors. eta vs tors. theta energy: -4.034 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: 10, replica: 6 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -108.089436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.089436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.089436 (E_RNA) where: Base-Base interactions energy: -44.771 where: short stacking energy: -40.545 Base-Backbone interact. energy: -0.156 local terms energy: -63.162561 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -10.091 flat angles P-C4'-P energy: -9.622 tors. eta vs tors. theta energy: -1.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -390.119407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.119407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.119407 (E_RNA) where: Base-Base interactions energy: -268.550 where: short stacking energy: -123.431 Base-Backbone interact. energy: -0.605 local terms energy: -120.964393 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -25.118 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -15.442 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -374.364134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.364134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.364134 (E_RNA) where: Base-Base interactions energy: -257.883 where: short stacking energy: -113.043 Base-Backbone interact. energy: -0.773 local terms energy: -115.707439 where: bonds (distance) C4'-P energy: -16.848 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -33.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -382.761366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.761366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.761366 (E_RNA) where: Base-Base interactions energy: -253.894 where: short stacking energy: -115.349 Base-Backbone interact. energy: -0.508 local terms energy: -128.359310 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -22.957 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -39.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -385.824042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.824042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.824042 (E_RNA) where: Base-Base interactions energy: -258.033 where: short stacking energy: -121.927 Base-Backbone interact. energy: -0.001 local terms energy: -127.790078 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -26.486 flat angles P-C4'-P energy: -18.990 tors. eta vs tors. theta energy: -34.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -373.083450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.083450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.083450 (E_RNA) where: Base-Base interactions energy: -251.230 where: short stacking energy: -108.881 Base-Backbone interact. energy: -0.869 local terms energy: -120.983952 where: bonds (distance) C4'-P energy: -25.939 bonds (distance) P-C4' energy: -20.852 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.864 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: 6, replica: 5 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -320.299499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.299499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.299499 (E_RNA) where: Base-Base interactions energy: -215.274 where: short stacking energy: -94.641 Base-Backbone interact. energy: -0.126 local terms energy: -104.899183 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -15.473 flat angles C4'-P-C4' energy: -25.013 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -298.003277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.003277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.003277 (E_RNA) where: Base-Base interactions energy: -210.165 where: short stacking energy: -79.442 Base-Backbone interact. energy: -0.357 local terms energy: -87.481628 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -10.189 tors. eta vs tors. theta energy: -15.639 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: 8, replica: 8 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -209.697583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.697583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.697583 (E_RNA) where: Base-Base interactions energy: -115.784 where: short stacking energy: -61.478 Base-Backbone interact. energy: 0.359 local terms energy: -94.272592 where: bonds (distance) C4'-P energy: -21.522 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -19.316 flat angles P-C4'-P energy: -14.889 tors. eta vs tors. theta energy: -17.809 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: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -118.273346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.273346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.273346 (E_RNA) where: Base-Base interactions energy: -42.089 where: short stacking energy: -36.232 Base-Backbone interact. energy: -0.115 local terms energy: -76.069898 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -21.790 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: 0.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -105.407748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.407748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.407748 (E_RNA) where: Base-Base interactions energy: -28.266 where: short stacking energy: -25.988 Base-Backbone interact. energy: -0.585 local terms energy: -76.556493 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -21.858 flat angles P-C4'-P energy: -8.613 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -392.805326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.805326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.805326 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -114.905 Base-Backbone interact. energy: -0.044 local terms energy: -128.321872 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -37.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -385.898975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.898975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.898975 (E_RNA) where: Base-Base interactions energy: -270.389 where: short stacking energy: -123.510 Base-Backbone interact. energy: 1.715 local terms energy: -117.225102 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -20.131 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -35.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -393.235641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.235641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.235641 (E_RNA) where: Base-Base interactions energy: -265.902 where: short stacking energy: -119.049 Base-Backbone interact. energy: -1.020 local terms energy: -126.313463 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -15.720 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -372.459304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.459304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.459304 (E_RNA) where: Base-Base interactions energy: -255.885 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.002 local terms energy: -116.572479 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -25.998 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -35.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -369.177480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.177480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.177480 (E_RNA) where: Base-Base interactions energy: -257.150 where: short stacking energy: -110.767 Base-Backbone interact. energy: -0.002 local terms energy: -112.024936 where: bonds (distance) C4'-P energy: -24.036 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -312.382396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.382396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.382396 (E_RNA) where: Base-Base interactions energy: -213.330 where: short stacking energy: -89.014 Base-Backbone interact. energy: -0.163 local terms energy: -98.888613 where: bonds (distance) C4'-P energy: -18.968 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.175 tors. eta vs tors. theta energy: -25.253 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: 4 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -290.191443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.191443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.191443 (E_RNA) where: Base-Base interactions energy: -198.129 where: short stacking energy: -86.787 Base-Backbone interact. energy: 1.457 local terms energy: -93.519993 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -20.377 flat angles C4'-P-C4' energy: -16.604 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: -18.691 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: 8, replica: 8 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -223.389194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.389194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.389194 (E_RNA) where: Base-Base interactions energy: -136.069 where: short stacking energy: -76.328 Base-Backbone interact. energy: -0.324 local terms energy: -86.996483 where: bonds (distance) C4'-P energy: -15.360 bonds (distance) P-C4' energy: -21.262 flat angles C4'-P-C4' energy: -19.736 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -14.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -119.015457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.015457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.015457 (E_RNA) where: Base-Base interactions energy: -46.105 where: short stacking energy: -46.105 Base-Backbone interact. energy: -0.403 local terms energy: -72.507984 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -18.973 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -10.332 tors. eta vs tors. theta energy: -4.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -105.047622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.047622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.047622 (E_RNA) where: Base-Base interactions energy: -43.215 where: short stacking energy: -29.812 Base-Backbone interact. energy: 1.346 local terms energy: -63.178517 where: bonds (distance) C4'-P energy: -21.592 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -14.866 flat angles P-C4'-P energy: -8.162 tors. eta vs tors. theta energy: 4.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -396.662863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.662863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.662863 (E_RNA) where: Base-Base interactions energy: -269.684 where: short stacking energy: -125.368 Base-Backbone interact. energy: -0.015 local terms energy: -126.963840 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -24.272 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -21.988 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: 231 Temperature: 0.950000 Total energy: -385.822484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.822484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.822484 (E_RNA) where: Base-Base interactions energy: -257.775 where: short stacking energy: -120.864 Base-Backbone interact. energy: -0.004 local terms energy: -128.044337 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -20.767 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: 3, replica: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -378.882049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.882049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.882049 (E_RNA) where: Base-Base interactions energy: -255.868 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.014 local terms energy: -122.999312 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -35.416 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: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -355.782276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.782276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.782276 (E_RNA) where: Base-Base interactions energy: -249.724 where: short stacking energy: -108.063 Base-Backbone interact. energy: -0.147 local terms energy: -105.911004 where: bonds (distance) C4'-P energy: -23.351 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -18.585 flat angles P-C4'-P energy: -9.267 tors. eta vs tors. theta energy: -34.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -361.115173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.115173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.115173 (E_RNA) where: Base-Base interactions energy: -249.418 where: short stacking energy: -113.413 Base-Backbone interact. energy: -0.009 local terms energy: -111.688607 where: bonds (distance) C4'-P energy: -23.535 bonds (distance) P-C4' energy: -15.776 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.550 tors. eta vs tors. theta energy: -33.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -317.406229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.406229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.406229 (E_RNA) where: Base-Base interactions energy: -212.432 where: short stacking energy: -87.729 Base-Backbone interact. energy: -0.524 local terms energy: -104.449897 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -24.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -293.598064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.598064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.598064 (E_RNA) where: Base-Base interactions energy: -199.676 where: short stacking energy: -89.607 Base-Backbone interact. energy: 1.964 local terms energy: -95.885945 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -21.204 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -17.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -224.979130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.979130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.979130 (E_RNA) where: Base-Base interactions energy: -127.650 where: short stacking energy: -61.450 Base-Backbone interact. energy: -0.255 local terms energy: -97.074107 where: bonds (distance) C4'-P energy: -17.811 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -19.247 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -15.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -126.405475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.405475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.405475 (E_RNA) where: Base-Base interactions energy: -48.767 where: short stacking energy: -39.544 Base-Backbone interact. energy: -2.146 local terms energy: -75.492611 where: bonds (distance) C4'-P energy: -21.076 bonds (distance) P-C4' energy: -20.519 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -12.757 tors. eta vs tors. theta energy: -4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -108.604107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.604107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.604107 (E_RNA) where: Base-Base interactions energy: -34.461 where: short stacking energy: -27.628 Base-Backbone interact. energy: -0.504 local terms energy: -73.639087 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: 2.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -392.508046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.508046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508046 (E_RNA) where: Base-Base interactions energy: -271.414 where: short stacking energy: -121.997 Base-Backbone interact. energy: -0.099 local terms energy: -120.994639 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -21.753 flat angles C4'-P-C4' energy: -24.417 flat angles P-C4'-P energy: -11.611 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: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -380.467827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.467827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.467827 (E_RNA) where: Base-Base interactions energy: -264.643 where: short stacking energy: -116.491 Base-Backbone interact. energy: -0.001 local terms energy: -115.823512 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -19.584 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -364.800948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.800948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.800948 (E_RNA) where: Base-Base interactions energy: -256.403 where: short stacking energy: -101.267 Base-Backbone interact. energy: -0.091 local terms energy: -108.306048 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -12.700 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -373.976378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.976378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.976378 (E_RNA) where: Base-Base interactions energy: -244.481 where: short stacking energy: -108.866 Base-Backbone interact. energy: -0.083 local terms energy: -129.412960 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -32.298 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: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -355.508203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.508203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.508203 (E_RNA) where: Base-Base interactions energy: -246.432 where: short stacking energy: -106.547 Base-Backbone interact. energy: -0.240 local terms energy: -108.836797 where: bonds (distance) C4'-P energy: -18.031 bonds (distance) P-C4' energy: -22.324 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -321.530944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.530944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.530944 (E_RNA) where: Base-Base interactions energy: -211.632 where: short stacking energy: -88.205 Base-Backbone interact. energy: -0.069 local terms energy: -109.829566 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -18.220 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -27.726 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: 4 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -296.542565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.542565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.542565 (E_RNA) where: Base-Base interactions energy: -197.548 where: short stacking energy: -87.465 Base-Backbone interact. energy: 1.653 local terms energy: -100.647545 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -18.805 flat angles C4'-P-C4' energy: -24.129 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: -21.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -221.829559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.829559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.829559 (E_RNA) where: Base-Base interactions energy: -143.815 where: short stacking energy: -69.239 Base-Backbone interact. energy: -0.320 local terms energy: -77.694357 where: bonds (distance) C4'-P energy: -14.034 bonds (distance) P-C4' energy: -16.248 flat angles C4'-P-C4' energy: -18.773 flat angles P-C4'-P energy: -13.852 tors. eta vs tors. theta energy: -14.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -126.419636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.419636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.419636 (E_RNA) where: Base-Base interactions energy: -44.626 where: short stacking energy: -36.354 Base-Backbone interact. energy: -0.863 local terms energy: -80.930315 where: bonds (distance) C4'-P energy: -19.538 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -17.930 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -7.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -119.016745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.016745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.016745 (E_RNA) where: Base-Base interactions energy: -59.051 where: short stacking energy: -40.118 Base-Backbone interact. energy: 1.631 local terms energy: -61.597250 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -17.429 flat angles C4'-P-C4' energy: -16.251 flat angles P-C4'-P energy: -0.072 tors. eta vs tors. theta energy: -3.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -394.468203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.468203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.468203 (E_RNA) where: Base-Base interactions energy: -270.649 where: short stacking energy: -120.858 Base-Backbone interact. energy: 1.090 local terms energy: -124.909375 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -18.310 flat angles C4'-P-C4' energy: -25.308 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -39.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -393.672464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.672464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.672464 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -108.482 Base-Backbone interact. energy: -0.020 local terms energy: -118.745198 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -26.478 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -33.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -375.046715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.046715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.046715 (E_RNA) where: Base-Base interactions energy: -257.892 where: short stacking energy: -111.447 Base-Backbone interact. energy: -1.114 local terms energy: -116.040876 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -24.327 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -30.784 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: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -365.236989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.236989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.236989 (E_RNA) where: Base-Base interactions energy: -240.845 where: short stacking energy: -108.234 Base-Backbone interact. energy: -0.011 local terms energy: -124.380692 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -26.480 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -361.623321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.623321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.623321 (E_RNA) where: Base-Base interactions energy: -240.828 where: short stacking energy: -101.455 Base-Backbone interact. energy: 1.868 local terms energy: -122.663941 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -24.089 flat angles C4'-P-C4' energy: -26.614 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -32.697 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: 233 Temperature: 1.150000 Total energy: -305.810311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.810311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.810311 (E_RNA) where: Base-Base interactions energy: -206.228 where: short stacking energy: -80.248 Base-Backbone interact. energy: 1.618 local terms energy: -101.199868 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -10.677 tors. eta vs tors. theta energy: -23.018 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: 5 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -308.844969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.844969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.844969 (E_RNA) where: Base-Base interactions energy: -213.109 where: short stacking energy: -86.713 Base-Backbone interact. energy: -0.368 local terms energy: -95.368687 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -289.683848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.683848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.683848 (E_RNA) where: Base-Base interactions energy: -196.337 where: short stacking energy: -87.401 Base-Backbone interact. energy: 0.232 local terms energy: -93.578610 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -14.308 flat angles C4'-P-C4' energy: -21.730 flat angles P-C4'-P energy: -11.066 tors. eta vs tors. theta energy: -21.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -110.479958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.479958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.479958 (E_RNA) where: Base-Base interactions energy: -40.671 where: short stacking energy: -23.233 Base-Backbone interact. energy: -1.964 local terms energy: -67.845248 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -20.796 flat angles P-C4'-P energy: -13.691 tors. eta vs tors. theta energy: 5.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -106.074549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.074549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.074549 (E_RNA) where: Base-Base interactions energy: -44.697 where: short stacking energy: -22.435 Base-Backbone interact. energy: 0.108 local terms energy: -61.485426 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -14.818 flat angles P-C4'-P energy: -10.045 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: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -393.569632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.569632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.569632 (E_RNA) where: Base-Base interactions energy: -266.582 where: short stacking energy: -124.836 Base-Backbone interact. energy: -0.162 local terms energy: -126.825914 where: bonds (distance) C4'-P energy: -19.332 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -39.390 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: 9 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -384.431203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.431203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.431203 (E_RNA) where: Base-Base interactions energy: -272.121 where: short stacking energy: -125.687 Base-Backbone interact. energy: -0.420 local terms energy: -111.889370 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -21.244 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -11.130 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: 3, replica: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -373.954221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.954221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.954221 (E_RNA) where: Base-Base interactions energy: -257.432 where: short stacking energy: -105.270 Base-Backbone interact. energy: -0.792 local terms energy: -115.730359 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -21.292 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -32.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -371.083662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.083662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.083662 (E_RNA) where: Base-Base interactions energy: -257.634 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.003 local terms energy: -113.447037 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -19.388 flat angles C4'-P-C4' energy: -23.028 flat angles P-C4'-P energy: -17.092 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: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -350.664587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.664587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.664587 (E_RNA) where: Base-Base interactions energy: -242.301 where: short stacking energy: -110.986 Base-Backbone interact. energy: -0.434 local terms energy: -107.929682 where: bonds (distance) C4'-P energy: -20.471 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -13.703 tors. eta vs tors. theta energy: -30.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -316.837790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.837790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.837790 (E_RNA) where: Base-Base interactions energy: -211.504 where: short stacking energy: -83.887 Base-Backbone interact. energy: -0.058 local terms energy: -105.275656 where: bonds (distance) C4'-P energy: -23.819 bonds (distance) P-C4' energy: -23.916 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -22.868 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: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -309.460991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.460991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.460991 (E_RNA) where: Base-Base interactions energy: -199.895 where: short stacking energy: -80.199 Base-Backbone interact. energy: 1.077 local terms energy: -110.643227 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -20.654 flat angles C4'-P-C4' energy: -20.494 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -299.438490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.438490 (E_RNA) where: Base-Base interactions energy: -193.013 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.097 local terms energy: -106.328684 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.373 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.224 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: 9, replica: 6 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -104.230770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.230770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.230770 (E_RNA) where: Base-Base interactions energy: -31.727 where: short stacking energy: -29.570 Base-Backbone interact. energy: -0.403 local terms energy: -72.100359 where: bonds (distance) C4'-P energy: -20.797 bonds (distance) P-C4' energy: -19.601 flat angles C4'-P-C4' energy: -15.556 flat angles P-C4'-P energy: -10.597 tors. eta vs tors. theta energy: -5.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -97.467500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.467500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.467500 (E_RNA) where: Base-Base interactions energy: -37.034 where: short stacking energy: -34.530 Base-Backbone interact. energy: -0.323 local terms energy: -60.110244 where: bonds (distance) C4'-P energy: -18.403 bonds (distance) P-C4' energy: -22.869 flat angles C4'-P-C4' energy: -8.184 flat angles P-C4'-P energy: -11.056 tors. eta vs tors. theta energy: 0.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -397.573489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.573489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.573489 (E_RNA) where: Base-Base interactions energy: -263.593 where: short stacking energy: -115.523 Base-Backbone interact. energy: -0.726 local terms energy: -133.254461 where: bonds (distance) C4'-P energy: -25.320 bonds (distance) P-C4' energy: -23.876 flat angles C4'-P-C4' energy: -26.631 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.158 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -382.666843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.666843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.666843 (E_RNA) where: Base-Base interactions energy: -262.311 where: short stacking energy: -111.129 Base-Backbone interact. energy: -0.088 local terms energy: -120.267319 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -25.974 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -34.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -374.558665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.558665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.558665 (E_RNA) where: Base-Base interactions energy: -252.939 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.386 local terms energy: -121.233929 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -21.094 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -21.363 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: 4, replica: 10 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -361.681905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.681905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.681905 (E_RNA) where: Base-Base interactions energy: -248.726 where: short stacking energy: -112.473 Base-Backbone interact. energy: -0.099 local terms energy: -112.856851 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -359.472103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.472103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.472103 (E_RNA) where: Base-Base interactions energy: -241.335 where: short stacking energy: -103.327 Base-Backbone interact. energy: -0.255 local terms energy: -117.881745 where: bonds (distance) C4'-P energy: -22.334 bonds (distance) P-C4' energy: -21.706 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -311.066743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.066743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.066743 (E_RNA) where: Base-Base interactions energy: -210.132 where: short stacking energy: -80.197 Base-Backbone interact. energy: -0.726 local terms energy: -100.208211 where: bonds (distance) C4'-P energy: -21.756 bonds (distance) P-C4' energy: -16.791 flat angles C4'-P-C4' energy: -23.932 flat angles P-C4'-P energy: -14.367 tors. eta vs tors. theta energy: -23.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -320.567432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.567432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.567432 (E_RNA) where: Base-Base interactions energy: -221.688 where: short stacking energy: -91.955 Base-Backbone interact. energy: -0.167 local terms energy: -98.711891 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.805 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -11.330 tors. eta vs tors. theta energy: -27.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -294.758397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.758397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.758397 (E_RNA) where: Base-Base interactions energy: -194.695 where: short stacking energy: -83.704 Base-Backbone interact. energy: -0.193 local terms energy: -99.870792 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -17.584 flat angles C4'-P-C4' energy: -23.454 flat angles P-C4'-P energy: -16.108 tors. eta vs tors. theta energy: -22.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -105.589440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.589440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.589440 (E_RNA) where: Base-Base interactions energy: -29.487 where: short stacking energy: -29.385 Base-Backbone interact. energy: -0.288 local terms energy: -75.813840 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -16.274 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: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -103.590717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.590717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.590717 (E_RNA) where: Base-Base interactions energy: -34.196 where: short stacking energy: -29.798 Base-Backbone interact. energy: -0.676 local terms energy: -68.719422 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -17.908 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: 1.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -390.130322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.130322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.130322 (E_RNA) where: Base-Base interactions energy: -258.767 where: short stacking energy: -115.951 Base-Backbone interact. energy: -0.310 local terms energy: -131.053029 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -380.821208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.821208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.821208 (E_RNA) where: Base-Base interactions energy: -253.491 where: short stacking energy: -114.712 Base-Backbone interact. energy: -1.007 local terms energy: -126.323380 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -19.995 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -374.046308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.046308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.046308 (E_RNA) where: Base-Base interactions energy: -257.837 where: short stacking energy: -114.817 Base-Backbone interact. energy: -0.061 local terms energy: -116.148047 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -20.829 flat angles C4'-P-C4' energy: -24.174 flat angles P-C4'-P energy: -22.268 tors. eta vs tors. theta energy: -33.423 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: 4, replica: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -377.656651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.656651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.656651 (E_RNA) where: Base-Base interactions energy: -254.328 where: short stacking energy: -118.973 Base-Backbone interact. energy: -0.001 local terms energy: -123.328122 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -314.546686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.546686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.546686 (E_RNA) where: Base-Base interactions energy: -211.419 where: short stacking energy: -87.568 Base-Backbone interact. energy: -0.096 local terms energy: -103.031897 where: bonds (distance) C4'-P energy: -17.142 bonds (distance) P-C4' energy: -23.781 flat angles C4'-P-C4' energy: -21.316 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -24.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -362.437707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.437707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.437707 (E_RNA) where: Base-Base interactions energy: -245.088 where: short stacking energy: -105.441 Base-Backbone interact. energy: 0.602 local terms energy: -117.951997 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -330.192091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.192091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.192091 (E_RNA) where: Base-Base interactions energy: -225.371 where: short stacking energy: -90.690 Base-Backbone interact. energy: -0.294 local terms energy: -104.527399 where: bonds (distance) C4'-P energy: -10.451 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -305.313489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.313489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.313489 (E_RNA) where: Base-Base interactions energy: -210.937 where: short stacking energy: -91.671 Base-Backbone interact. energy: -0.095 local terms energy: -94.282174 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -15.330 flat angles C4'-P-C4' energy: -17.405 flat angles P-C4'-P energy: -14.887 tors. eta vs tors. theta energy: -24.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -130.466642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.466642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.466642 (E_RNA) where: Base-Base interactions energy: -54.376 where: short stacking energy: -48.674 Base-Backbone interact. energy: -0.791 local terms energy: -75.299619 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -18.016 flat angles C4'-P-C4' energy: -18.056 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -7.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -105.199834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.199834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.199834 (E_RNA) where: Base-Base interactions energy: -29.493 where: short stacking energy: -29.253 Base-Backbone interact. energy: 0.263 local terms energy: -75.970415 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -19.908 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -0.905 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: 2 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -397.719343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.719343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.719343 (E_RNA) where: Base-Base interactions energy: -273.626 where: short stacking energy: -120.118 Base-Backbone interact. energy: -0.004 local terms energy: -124.088688 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -17.738 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: 2, replica: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -380.177410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.177410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.177410 (E_RNA) where: Base-Base interactions energy: -254.530 where: short stacking energy: -115.351 Base-Backbone interact. energy: -0.337 local terms energy: -125.310869 where: bonds (distance) C4'-P energy: -19.535 bonds (distance) P-C4' energy: -25.430 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -379.281581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.281581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.281581 (E_RNA) where: Base-Base interactions energy: -272.374 where: short stacking energy: -118.329 Base-Backbone interact. energy: -1.298 local terms energy: -105.609691 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -22.896 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -33.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -366.354424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.354424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.354424 (E_RNA) where: Base-Base interactions energy: -251.190 where: short stacking energy: -115.088 Base-Backbone interact. energy: -0.019 local terms energy: -115.145659 where: bonds (distance) C4'-P energy: -19.921 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -34.513 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: 237 Temperature: 1.100000 Total energy: -337.881580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.881580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.881580 (E_RNA) where: Base-Base interactions energy: -231.229 where: short stacking energy: -91.401 Base-Backbone interact. energy: -0.191 local terms energy: -106.461827 where: bonds (distance) C4'-P energy: -21.233 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -26.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -348.838413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.838413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.838413 (E_RNA) where: Base-Base interactions energy: -232.449 where: short stacking energy: -106.812 Base-Backbone interact. energy: -0.172 local terms energy: -116.217285 where: bonds (distance) C4'-P energy: -22.861 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -33.619 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: 237 Temperature: 1.200000 Total energy: -328.088026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.088026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.088026 (E_RNA) where: Base-Base interactions energy: -220.817 where: short stacking energy: -93.243 Base-Backbone interact. energy: -0.836 local terms energy: -106.434929 where: bonds (distance) C4'-P energy: -18.099 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -22.366 flat angles P-C4'-P energy: -16.835 tors. eta vs tors. theta energy: -26.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -295.014192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.014192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.014192 (E_RNA) where: Base-Base interactions energy: -191.816 where: short stacking energy: -75.685 Base-Backbone interact. energy: -0.360 local terms energy: -102.837710 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -19.484 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -23.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -121.087324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.087324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.087324 (E_RNA) where: Base-Base interactions energy: -43.979 where: short stacking energy: -38.855 Base-Backbone interact. energy: -0.169 local terms energy: -76.938500 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -17.257 flat angles P-C4'-P energy: -9.243 tors. eta vs tors. theta energy: -4.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -103.272146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.272146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.272146 (E_RNA) where: Base-Base interactions energy: -47.961 where: short stacking energy: -37.779 Base-Backbone interact. energy: -0.765 local terms energy: -54.545930 where: bonds (distance) C4'-P energy: -20.839 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -7.742 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: 0.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -391.697160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.697160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.697160 (E_RNA) where: Base-Base interactions energy: -260.525 where: short stacking energy: -121.157 Base-Backbone interact. energy: -0.002 local terms energy: -131.170154 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -23.654 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -382.011021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.011021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.011021 (E_RNA) where: Base-Base interactions energy: -265.017 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.050 local terms energy: -116.943967 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -17.961 flat angles C4'-P-C4' energy: -23.000 flat angles P-C4'-P energy: -19.327 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: 3, replica: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -377.541242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.541242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.541242 (E_RNA) where: Base-Base interactions energy: -248.585 where: short stacking energy: -112.778 Base-Backbone interact. energy: -1.857 local terms energy: -127.098503 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -363.827624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.827624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.827624 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -113.282 Base-Backbone interact. energy: -0.232 local terms energy: -114.842739 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -23.555 flat angles P-C4'-P energy: -18.176 tors. eta vs tors. theta energy: -34.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -346.126682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.126682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.126682 (E_RNA) where: Base-Base interactions energy: -239.688 where: short stacking energy: -97.728 Base-Backbone interact. energy: -0.098 local terms energy: -106.341138 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -12.566 tors. eta vs tors. theta energy: -32.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -314.260748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.260748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.260748 (E_RNA) where: Base-Base interactions energy: -214.828 where: short stacking energy: -84.021 Base-Backbone interact. energy: -1.556 local terms energy: -97.876275 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -20.712 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -8.546 tors. eta vs tors. theta energy: -24.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -343.802282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.802282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.802282 (E_RNA) where: Base-Base interactions energy: -221.588 where: short stacking energy: -97.892 Base-Backbone interact. energy: 2.299 local terms energy: -124.513094 where: bonds (distance) C4'-P energy: -23.608 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -17.786 tors. eta vs tors. theta energy: -35.234 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: 4 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -303.618129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.618129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618129 (E_RNA) where: Base-Base interactions energy: -213.170 where: short stacking energy: -89.813 Base-Backbone interact. energy: -0.216 local terms energy: -90.231784 where: bonds (distance) C4'-P energy: -16.571 bonds (distance) P-C4' energy: -12.078 flat angles C4'-P-C4' energy: -19.299 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -24.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -116.072398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.072398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.072398 (E_RNA) where: Base-Base interactions energy: -51.008 where: short stacking energy: -33.000 Base-Backbone interact. energy: 1.353 local terms energy: -66.417129 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -7.453 tors. eta vs tors. theta energy: 0.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -103.749364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.749364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.749364 (E_RNA) where: Base-Base interactions energy: -40.667 where: short stacking energy: -23.483 Base-Backbone interact. energy: 0.774 local terms energy: -63.856583 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -18.726 flat angles C4'-P-C4' energy: -17.204 flat angles P-C4'-P energy: -7.390 tors. eta vs tors. theta energy: -1.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -392.267946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.267946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.267946 (E_RNA) where: Base-Base interactions energy: -267.720 where: short stacking energy: -118.389 Base-Backbone interact. energy: -0.010 local terms energy: -124.537661 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -389.628286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.628286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.628286 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -118.299 Base-Backbone interact. energy: -0.170 local terms energy: -130.665150 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -37.679 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: 239 Temperature: 1.000000 Total energy: -379.699512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.699512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.699512 (E_RNA) where: Base-Base interactions energy: -263.909 where: short stacking energy: -110.022 Base-Backbone interact. energy: -0.331 local terms energy: -115.458643 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -22.845 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -377.114361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.114361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.114361 (E_RNA) where: Base-Base interactions energy: -258.053 where: short stacking energy: -110.841 Base-Backbone interact. energy: 1.488 local terms energy: -120.548856 where: bonds (distance) C4'-P energy: -18.282 bonds (distance) P-C4' energy: -26.946 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -350.439732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.439732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.439732 (E_RNA) where: Base-Base interactions energy: -249.988 where: short stacking energy: -108.607 Base-Backbone interact. energy: -1.109 local terms energy: -99.342896 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -17.533 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -28.513 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: 239 Temperature: 1.150000 Total energy: -357.147321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.147321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.147321 (E_RNA) where: Base-Base interactions energy: -238.026 where: short stacking energy: -101.803 Base-Backbone interact. energy: -0.057 local terms energy: -119.064217 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -296.207220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.207220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.207220 (E_RNA) where: Base-Base interactions energy: -189.714 where: short stacking energy: -83.634 Base-Backbone interact. energy: -0.500 local terms energy: -105.992436 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -20.918 flat angles C4'-P-C4' energy: -21.912 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -26.981 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: 4 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -294.290374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.290374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.290374 (E_RNA) where: Base-Base interactions energy: -201.905 where: short stacking energy: -89.034 Base-Backbone interact. energy: -0.163 local terms energy: -92.222956 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -14.713 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -24.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -112.343809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.343809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.343809 (E_RNA) where: Base-Base interactions energy: -38.740 where: short stacking energy: -37.453 Base-Backbone interact. energy: -0.417 local terms energy: -73.186575 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -19.654 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -3.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -103.339409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.339409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.339409 (E_RNA) where: Base-Base interactions energy: -48.124 where: short stacking energy: -38.690 Base-Backbone interact. energy: 0.663 local terms energy: -55.879171 where: bonds (distance) C4'-P energy: -19.882 bonds (distance) P-C4' energy: -15.109 flat angles C4'-P-C4' energy: -5.663 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -0.737 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: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -389.397864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.397864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.397864 (E_RNA) where: Base-Base interactions energy: -266.614 where: short stacking energy: -119.972 Base-Backbone interact. energy: -0.010 local terms energy: -122.774345 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -15.710 tors. eta vs tors. theta energy: -37.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -391.270331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.270331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.270331 (E_RNA) where: Base-Base interactions energy: -263.572 where: short stacking energy: -123.818 Base-Backbone interact. energy: -0.789 local terms energy: -126.909695 where: bonds (distance) C4'-P energy: -24.299 bonds (distance) P-C4' energy: -21.122 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -37.952 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: 10 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -383.290678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.290678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.290678 (E_RNA) where: Base-Base interactions energy: -248.868 where: short stacking energy: -116.445 Base-Backbone interact. energy: -1.074 local terms energy: -133.349136 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -39.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -364.302202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.302202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.302202 (E_RNA) where: Base-Base interactions energy: -252.592 where: short stacking energy: -115.269 Base-Backbone interact. energy: -0.002 local terms energy: -111.708465 where: bonds (distance) C4'-P energy: -14.683 bonds (distance) P-C4' energy: -20.763 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -18.039 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -358.520242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.520242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.520242 (E_RNA) where: Base-Base interactions energy: -234.632 where: short stacking energy: -102.611 Base-Backbone interact. energy: -0.016 local terms energy: -123.871561 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -325.376806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.376806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.376806 (E_RNA) where: Base-Base interactions energy: -217.293 where: short stacking energy: -85.635 Base-Backbone interact. energy: -0.648 local terms energy: -107.436636 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -20.614 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -34.734 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: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -293.429942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.429942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.429942 (E_RNA) where: Base-Base interactions energy: -200.913 where: short stacking energy: -80.175 Base-Backbone interact. energy: -1.382 local terms energy: -91.134598 where: bonds (distance) C4'-P energy: -19.875 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -20.963 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -21.851 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -304.625695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.625695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.625695 (E_RNA) where: Base-Base interactions energy: -205.113 where: short stacking energy: -76.377 Base-Backbone interact. energy: -0.106 local terms energy: -99.406730 where: bonds (distance) C4'-P energy: -24.326 bonds (distance) P-C4' energy: -16.316 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -21.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -130.126233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.126233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.126233 (E_RNA) where: Base-Base interactions energy: -49.280 where: short stacking energy: -45.759 Base-Backbone interact. energy: -0.147 local terms energy: -80.699011 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -19.999 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -7.862 tors. eta vs tors. theta energy: -9.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -101.427070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.427070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.427070 (E_RNA) where: Base-Base interactions energy: -33.515 where: short stacking energy: -27.396 Base-Backbone interact. energy: -0.690 local terms energy: -67.222686 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.163 flat angles C4'-P-C4' energy: -15.576 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: 1.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -398.351063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.351063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.351063 (E_RNA) where: Base-Base interactions energy: -264.124 where: short stacking energy: -119.790 Base-Backbone interact. energy: -0.000 local terms energy: -134.226641 where: bonds (distance) C4'-P energy: -24.834 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -38.414 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: 2, replica: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -387.055799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.055799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.055799 (E_RNA) where: Base-Base interactions energy: -269.524 where: short stacking energy: -116.433 Base-Backbone interact. energy: -0.004 local terms energy: -117.528042 where: bonds (distance) C4'-P energy: -17.967 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -16.053 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: 241 Temperature: 1.000000 Total energy: -378.349212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.349212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.349212 (E_RNA) where: Base-Base interactions energy: -258.846 where: short stacking energy: -116.845 Base-Backbone interact. energy: -0.302 local terms energy: -119.201530 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -17.939 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -36.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -364.707858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.707858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.707858 (E_RNA) where: Base-Base interactions energy: -243.407 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.006 local terms energy: -121.295245 where: bonds (distance) C4'-P energy: -21.476 bonds (distance) P-C4' energy: -25.121 flat angles C4'-P-C4' energy: -20.307 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -33.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -359.892413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.892413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.892413 (E_RNA) where: Base-Base interactions energy: -238.595 where: short stacking energy: -108.540 Base-Backbone interact. energy: -0.001 local terms energy: -121.296835 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -37.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -343.693690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.693690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.693690 (E_RNA) where: Base-Base interactions energy: -235.722 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.238 local terms energy: -107.733787 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: -30.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -314.329659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.329659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.329659 (E_RNA) where: Base-Base interactions energy: -214.429 where: short stacking energy: -87.694 Base-Backbone interact. energy: 1.063 local terms energy: -100.963905 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -24.367 flat angles C4'-P-C4' energy: -18.864 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -25.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -285.890147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.890147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.890147 (E_RNA) where: Base-Base interactions energy: -186.499 where: short stacking energy: -78.319 Base-Backbone interact. energy: -0.629 local terms energy: -98.761719 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -24.980 flat angles C4'-P-C4' energy: -15.934 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -133.324239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.324239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.324239 (E_RNA) where: Base-Base interactions energy: -56.769 where: short stacking energy: -38.106 Base-Backbone interact. energy: -0.612 local terms energy: -75.943790 where: bonds (distance) C4'-P energy: -18.915 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -18.350 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -6.563 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: 10, replica: 6 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -106.807761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.807761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.807761 (E_RNA) where: Base-Base interactions energy: -40.257 where: short stacking energy: -23.076 Base-Backbone interact. energy: 1.747 local terms energy: -68.297228 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -17.410 flat angles P-C4'-P energy: -9.474 tors. eta vs tors. theta energy: 0.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -393.189458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.189458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.189458 (E_RNA) where: Base-Base interactions energy: -271.319 where: short stacking energy: -123.027 Base-Backbone interact. energy: -0.018 local terms energy: -121.851766 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.546 flat angles C4'-P-C4' energy: -24.074 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -380.176072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.176072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.176072 (E_RNA) where: Base-Base interactions energy: -258.347 where: short stacking energy: -112.187 Base-Backbone interact. energy: -0.106 local terms energy: -121.723505 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -30.975 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: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -370.847973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.847973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.847973 (E_RNA) where: Base-Base interactions energy: -241.721 where: short stacking energy: -110.948 Base-Backbone interact. energy: -0.060 local terms energy: -129.066775 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -38.582 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -366.684869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.684869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.684869 (E_RNA) where: Base-Base interactions energy: -247.839 where: short stacking energy: -106.824 Base-Backbone interact. energy: -0.007 local terms energy: -118.838883 where: bonds (distance) C4'-P energy: -13.886 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -25.847 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -357.982264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.982264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.982264 (E_RNA) where: Base-Base interactions energy: -248.108 where: short stacking energy: -105.411 Base-Backbone interact. energy: -0.012 local terms energy: -109.862759 where: bonds (distance) C4'-P energy: -14.964 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -23.153 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -345.137724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.137724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.137724 (E_RNA) where: Base-Base interactions energy: -245.046 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.171 local terms energy: -99.921561 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -11.078 flat angles C4'-P-C4' energy: -24.350 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -316.692790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.692790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.692790 (E_RNA) where: Base-Base interactions energy: -212.978 where: short stacking energy: -93.189 Base-Backbone interact. energy: -0.365 local terms energy: -103.349601 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -13.840 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: 8, replica: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -250.465592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.465592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.465592 (E_RNA) where: Base-Base interactions energy: -168.856 where: short stacking energy: -70.190 Base-Backbone interact. energy: -0.051 local terms energy: -81.557986 where: bonds (distance) C4'-P energy: -14.401 bonds (distance) P-C4' energy: -15.562 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -123.935724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.935724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.935724 (E_RNA) where: Base-Base interactions energy: -50.650 where: short stacking energy: -47.055 Base-Backbone interact. energy: -0.238 local terms energy: -73.047851 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -16.341 flat angles P-C4'-P energy: -12.164 tors. eta vs tors. theta energy: -2.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -107.063063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.063063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.063063 (E_RNA) where: Base-Base interactions energy: -34.342 where: short stacking energy: -28.089 Base-Backbone interact. energy: -1.477 local terms energy: -71.243565 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -21.735 flat angles C4'-P-C4' energy: -20.114 flat angles P-C4'-P energy: -5.766 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -389.846517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.846517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.846517 (E_RNA) where: Base-Base interactions energy: -260.376 where: short stacking energy: -115.309 Base-Backbone interact. energy: -0.627 local terms energy: -128.843374 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -22.125 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -33.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -381.851587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.851587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.851587 (E_RNA) where: Base-Base interactions energy: -260.209 where: short stacking energy: -111.284 Base-Backbone interact. energy: -0.336 local terms energy: -121.306356 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -27.035 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -34.458 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -383.639879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.639879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.639879 (E_RNA) where: Base-Base interactions energy: -258.395 where: short stacking energy: -117.809 Base-Backbone interact. energy: -0.043 local terms energy: -125.201428 where: bonds (distance) C4'-P energy: -21.722 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -25.217 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -37.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -362.145359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.145359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.145359 (E_RNA) where: Base-Base interactions energy: -243.802 where: short stacking energy: -107.988 Base-Backbone interact. energy: -0.257 local terms energy: -118.086712 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -32.757 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -354.975958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.975958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.975958 (E_RNA) where: Base-Base interactions energy: -241.678 where: short stacking energy: -101.586 Base-Backbone interact. energy: -0.003 local terms energy: -113.295575 where: bonds (distance) C4'-P energy: -16.553 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -357.307978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.307978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.307978 (E_RNA) where: Base-Base interactions energy: -248.335 where: short stacking energy: -106.772 Base-Backbone interact. energy: -0.030 local terms energy: -108.943722 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -33.914 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: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -306.617205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.617205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.617205 (E_RNA) where: Base-Base interactions energy: -210.800 where: short stacking energy: -85.507 Base-Backbone interact. energy: -0.393 local terms energy: -95.424202 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -19.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -219.234130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.234130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.234130 (E_RNA) where: Base-Base interactions energy: -140.174 where: short stacking energy: -64.746 Base-Backbone interact. energy: -0.476 local terms energy: -78.583970 where: bonds (distance) C4'-P energy: -21.758 bonds (distance) P-C4' energy: -17.310 flat angles C4'-P-C4' energy: -18.476 flat angles P-C4'-P energy: -6.661 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -146.766215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.766215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.766215 (E_RNA) where: Base-Base interactions energy: -73.628 where: short stacking energy: -33.546 Base-Backbone interact. energy: -0.930 local terms energy: -72.207423 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -19.715 flat angles P-C4'-P energy: -8.361 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: 10, replica: 6 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -109.184253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.184253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.184253 (E_RNA) where: Base-Base interactions energy: -56.254 where: short stacking energy: -45.580 Base-Backbone interact. energy: 2.523 local terms energy: -55.453391 where: bonds (distance) C4'-P energy: -8.059 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -11.267 flat angles P-C4'-P energy: -11.589 tors. eta vs tors. theta energy: -5.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -390.520538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.520538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.520538 (E_RNA) where: Base-Base interactions energy: -264.653 where: short stacking energy: -118.729 Base-Backbone interact. energy: -1.128 local terms energy: -124.740257 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -34.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -387.429735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.429735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.429735 (E_RNA) where: Base-Base interactions energy: -261.724 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.444 local terms energy: -125.261681 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -378.157580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.157580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.157580 (E_RNA) where: Base-Base interactions energy: -251.807 where: short stacking energy: -109.967 Base-Backbone interact. energy: -0.030 local terms energy: -126.320081 where: bonds (distance) C4'-P energy: -19.940 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -379.623904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.623904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.623904 (E_RNA) where: Base-Base interactions energy: -265.159 where: short stacking energy: -113.975 Base-Backbone interact. energy: -0.162 local terms energy: -114.303243 where: bonds (distance) C4'-P energy: -18.391 bonds (distance) P-C4' energy: -20.729 flat angles C4'-P-C4' energy: -25.926 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -31.852 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: 244 Temperature: 1.100000 Total energy: -366.758868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.758868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.758868 (E_RNA) where: Base-Base interactions energy: -243.511 where: short stacking energy: -111.845 Base-Backbone interact. energy: -0.018 local terms energy: -123.229571 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -25.233 flat angles P-C4'-P energy: -18.874 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: 6, replica: 2 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -351.290419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.290419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.290419 (E_RNA) where: Base-Base interactions energy: -252.538 where: short stacking energy: -113.893 Base-Backbone interact. energy: 0.443 local terms energy: -99.194841 where: bonds (distance) C4'-P energy: -12.593 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -19.945 flat angles P-C4'-P energy: -11.729 tors. eta vs tors. theta energy: -34.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -294.413809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.413809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.413809 (E_RNA) where: Base-Base interactions energy: -188.627 where: short stacking energy: -82.964 Base-Backbone interact. energy: -0.888 local terms energy: -104.899250 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -20.214 flat angles P-C4'-P energy: -16.131 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: 8, replica: 4 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -292.420414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.420414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.420414 (E_RNA) where: Base-Base interactions energy: -203.351 where: short stacking energy: -87.085 Base-Backbone interact. energy: -0.007 local terms energy: -89.062183 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -18.894 flat angles P-C4'-P energy: -7.518 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -113.775052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.775052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.775052 (E_RNA) where: Base-Base interactions energy: -39.206 where: short stacking energy: -34.503 Base-Backbone interact. energy: -0.210 local terms energy: -74.359129 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -15.536 flat angles P-C4'-P energy: -9.345 tors. eta vs tors. theta energy: -3.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -162.914071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.914071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.914071 (E_RNA) where: Base-Base interactions energy: -82.892 where: short stacking energy: -37.877 Base-Backbone interact. energy: -0.145 local terms energy: -79.876942 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -15.360 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -6.891 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: 8 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -384.158738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.158738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.158738 (E_RNA) where: Base-Base interactions energy: -260.917 where: short stacking energy: -115.030 Base-Backbone interact. energy: -0.577 local terms energy: -122.664770 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -19.444 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: 2, replica: 3 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -395.383795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.383795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.383795 (E_RNA) where: Base-Base interactions energy: -262.767 where: short stacking energy: -124.463 Base-Backbone interact. energy: -0.092 local terms energy: -132.524533 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -370.642414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.642414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.642414 (E_RNA) where: Base-Base interactions energy: -253.738 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.421 local terms energy: -116.483757 where: bonds (distance) C4'-P energy: -20.342 bonds (distance) P-C4' energy: -23.923 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -17.107 tors. eta vs tors. theta energy: -33.805 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: 7 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -380.882239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.882239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.882239 (E_RNA) where: Base-Base interactions energy: -266.739 where: short stacking energy: -117.026 Base-Backbone interact. energy: -0.299 local terms energy: -113.845013 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -17.181 flat angles C4'-P-C4' energy: -26.518 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -34.601 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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -350.807199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.807199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.807199 (E_RNA) where: Base-Base interactions energy: -240.778 where: short stacking energy: -106.814 Base-Backbone interact. energy: -0.031 local terms energy: -109.997395 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -21.112 flat angles P-C4'-P energy: -12.180 tors. eta vs tors. theta energy: -31.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -354.671729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.671729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.671729 (E_RNA) where: Base-Base interactions energy: -241.156 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.216 local terms energy: -113.299195 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -31.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -292.397004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.397004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.397004 (E_RNA) where: Base-Base interactions energy: -198.680 where: short stacking energy: -94.137 Base-Backbone interact. energy: -0.580 local terms energy: -93.137567 where: bonds (distance) C4'-P energy: -18.081 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -20.670 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: 4 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -307.085640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.085640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.085640 (E_RNA) where: Base-Base interactions energy: -213.225 where: short stacking energy: -87.476 Base-Backbone interact. energy: -1.263 local terms energy: -92.597469 where: bonds (distance) C4'-P energy: -12.837 bonds (distance) P-C4' energy: -19.921 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -23.718 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: 245 Temperature: 1.300000 Total energy: -118.449795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.449795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.449795 (E_RNA) where: Base-Base interactions energy: -51.857 where: short stacking energy: -31.313 Base-Backbone interact. energy: -0.182 local terms energy: -66.410717 where: bonds (distance) C4'-P energy: -20.965 bonds (distance) P-C4' energy: -22.755 flat angles C4'-P-C4' energy: -18.232 flat angles P-C4'-P energy: -11.406 tors. eta vs tors. theta energy: 6.947 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -149.097522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.097522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.097522 (E_RNA) where: Base-Base interactions energy: -81.098 where: short stacking energy: -46.792 Base-Backbone interact. energy: 0.091 local terms energy: -68.090404 where: bonds (distance) C4'-P energy: -13.586 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -17.684 flat angles P-C4'-P energy: -11.572 tors. eta vs tors. theta energy: -2.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -401.970684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.970684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.970684 (E_RNA) where: Base-Base interactions energy: -267.208 where: short stacking energy: -127.309 Base-Backbone interact. energy: -0.038 local terms energy: -134.724854 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -39.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -386.172442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.172442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.172442 (E_RNA) where: Base-Base interactions energy: -261.402 where: short stacking energy: -118.455 Base-Backbone interact. energy: -0.403 local terms energy: -124.367124 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -22.091 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -36.040 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: 246 Temperature: 1.000000 Total energy: -374.441639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.441639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.441639 (E_RNA) where: Base-Base interactions energy: -244.812 where: short stacking energy: -113.354 Base-Backbone interact. energy: -0.636 local terms energy: -128.993887 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -19.399 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: 4, replica: 10 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -356.498078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.498078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.498078 (E_RNA) where: Base-Base interactions energy: -243.888 where: short stacking energy: -102.926 Base-Backbone interact. energy: 0.069 local terms energy: -112.679110 where: bonds (distance) C4'-P energy: -17.125 bonds (distance) P-C4' energy: -19.735 flat angles C4'-P-C4' energy: -22.287 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -35.443 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: 2 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -359.536424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.536424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.536424 (E_RNA) where: Base-Base interactions energy: -237.718 where: short stacking energy: -108.158 Base-Backbone interact. energy: -0.007 local terms energy: -121.811327 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -15.206 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -346.083299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.083299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.083299 (E_RNA) where: Base-Base interactions energy: -232.942 where: short stacking energy: -102.912 Base-Backbone interact. energy: -0.896 local terms energy: -112.244856 where: bonds (distance) C4'-P energy: -18.982 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -25.035 flat angles P-C4'-P energy: -13.578 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: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -314.577756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.577756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.577756 (E_RNA) where: Base-Base interactions energy: -210.857 where: short stacking energy: -89.013 Base-Backbone interact. energy: -0.031 local terms energy: -103.689775 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -20.175 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -26.358 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: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -280.008428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.008428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.008428 (E_RNA) where: Base-Base interactions energy: -186.705 where: short stacking energy: -73.410 Base-Backbone interact. energy: -1.939 local terms energy: -91.363815 where: bonds (distance) C4'-P energy: -14.207 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -19.526 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -17.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -106.447554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.447554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.447554 (E_RNA) where: Base-Base interactions energy: -42.787 where: short stacking energy: -31.787 Base-Backbone interact. energy: -0.234 local terms energy: -63.426106 where: bonds (distance) C4'-P energy: -23.895 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -20.484 flat angles P-C4'-P energy: -6.054 tors. eta vs tors. theta energy: 3.975 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: 6 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -98.577256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.577256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.577256 (E_RNA) where: Base-Base interactions energy: -31.939 where: short stacking energy: -31.939 Base-Backbone interact. energy: -0.263 local terms energy: -66.375889 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -11.396 tors. eta vs tors. theta energy: -4.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -401.702036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.702036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.702036 (E_RNA) where: Base-Base interactions energy: -270.521 where: short stacking energy: -123.591 Base-Backbone interact. energy: -0.285 local terms energy: -130.896142 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -39.276 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: 7 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -391.340357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.340357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.340357 (E_RNA) where: Base-Base interactions energy: -265.198 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.382 local terms energy: -125.760623 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -20.114 tors. eta vs tors. theta energy: -36.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -384.330596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.330596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.330596 (E_RNA) where: Base-Base interactions energy: -262.698 where: short stacking energy: -116.842 Base-Backbone interact. energy: -0.520 local terms energy: -121.112427 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -33.955 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: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -374.878319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.878319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.878319 (E_RNA) where: Base-Base interactions energy: -253.061 where: short stacking energy: -114.919 Base-Backbone interact. energy: -0.032 local terms energy: -121.785951 where: bonds (distance) C4'-P energy: -22.540 bonds (distance) P-C4' energy: -23.903 flat angles C4'-P-C4' energy: -21.476 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -359.337588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.337588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.337588 (E_RNA) where: Base-Base interactions energy: -240.594 where: short stacking energy: -108.438 Base-Backbone interact. energy: 4.037 local terms energy: -122.780565 where: bonds (distance) C4'-P energy: -21.650 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -32.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -352.756616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.756616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.756616 (E_RNA) where: Base-Base interactions energy: -237.359 where: short stacking energy: -106.978 Base-Backbone interact. energy: -0.900 local terms energy: -114.497218 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -23.929 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -31.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -315.703342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.703342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.703342 (E_RNA) where: Base-Base interactions energy: -221.212 where: short stacking energy: -91.787 Base-Backbone interact. energy: -0.815 local terms energy: -93.676071 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -17.718 flat angles P-C4'-P energy: -11.718 tors. eta vs tors. theta energy: -27.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -278.595004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.595004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.595004 (E_RNA) where: Base-Base interactions energy: -197.878 where: short stacking energy: -78.665 Base-Backbone interact. energy: -0.296 local terms energy: -80.421155 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -16.237 flat angles C4'-P-C4' energy: -14.509 flat angles P-C4'-P energy: -14.205 tors. eta vs tors. theta energy: -16.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -119.494253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.494253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.494253 (E_RNA) where: Base-Base interactions energy: -47.751 where: short stacking energy: -42.941 Base-Backbone interact. energy: -0.183 local terms energy: -71.560336 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -22.049 flat angles C4'-P-C4' energy: -11.216 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: -0.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -103.502252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.502252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.502252 (E_RNA) where: Base-Base interactions energy: -34.078 where: short stacking energy: -33.713 Base-Backbone interact. energy: -0.216 local terms energy: -69.208457 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -20.539 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -11.009 tors. eta vs tors. theta energy: -0.093 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: 248 Temperature: 0.900000 Total energy: -386.601253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.601253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.601253 (E_RNA) where: Base-Base interactions energy: -260.997 where: short stacking energy: -118.122 Base-Backbone interact. energy: -0.503 local terms energy: -125.101789 where: bonds (distance) C4'-P energy: -21.431 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -25.080 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -395.011828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.011828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.011828 (E_RNA) where: Base-Base interactions energy: -267.351 where: short stacking energy: -127.313 Base-Backbone interact. energy: -0.170 local terms energy: -127.490949 where: bonds (distance) C4'-P energy: -22.168 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -38.502 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: 3, replica: 2 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -385.100200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.100200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.100200 (E_RNA) where: Base-Base interactions energy: -263.783 where: short stacking energy: -122.370 Base-Backbone interact. energy: -0.009 local terms energy: -121.308211 where: bonds (distance) C4'-P energy: -13.428 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -38.877 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: 4, replica: 8 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -365.991946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.991946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.991946 (E_RNA) where: Base-Base interactions energy: -243.549 where: short stacking energy: -106.576 Base-Backbone interact. energy: -0.044 local terms energy: -122.398751 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -34.885 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -369.915040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.915040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.915040 (E_RNA) where: Base-Base interactions energy: -254.332 where: short stacking energy: -109.768 Base-Backbone interact. energy: -0.074 local terms energy: -115.509109 where: bonds (distance) C4'-P energy: -21.245 bonds (distance) P-C4' energy: -23.057 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -12.452 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: 6, replica: 10 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -343.506077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.506077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.506077 (E_RNA) where: Base-Base interactions energy: -242.708 where: short stacking energy: -104.410 Base-Backbone interact. energy: -0.790 local terms energy: -100.007634 where: bonds (distance) C4'-P energy: -17.164 bonds (distance) P-C4' energy: -11.210 flat angles C4'-P-C4' energy: -21.225 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -33.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -295.788109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.788109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.788109 (E_RNA) where: Base-Base interactions energy: -204.813 where: short stacking energy: -76.935 Base-Backbone interact. energy: 0.080 local terms energy: -91.054923 where: bonds (distance) C4'-P energy: -12.998 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -8.962 tors. eta vs tors. theta energy: -22.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -243.729826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.729826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.729826 (E_RNA) where: Base-Base interactions energy: -165.199 where: short stacking energy: -61.325 Base-Backbone interact. energy: 3.700 local terms energy: -82.230878 where: bonds (distance) C4'-P energy: -22.710 bonds (distance) P-C4' energy: -18.481 flat angles C4'-P-C4' energy: -20.537 flat angles P-C4'-P energy: -8.006 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: 6 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -112.171561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.171561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.171561 (E_RNA) where: Base-Base interactions energy: -38.260 where: short stacking energy: -32.447 Base-Backbone interact. energy: -0.422 local terms energy: -73.489612 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -18.031 flat angles C4'-P-C4' energy: -23.410 flat angles P-C4'-P energy: -10.861 tors. eta vs tors. theta energy: 0.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -105.529993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.529993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.529993 (E_RNA) where: Base-Base interactions energy: -37.978 where: short stacking energy: -20.348 Base-Backbone interact. energy: -0.073 local terms energy: -67.479360 where: bonds (distance) C4'-P energy: -12.573 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -19.406 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -1.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -390.303119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.303119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.303119 (E_RNA) where: Base-Base interactions energy: -259.307 where: short stacking energy: -119.378 Base-Backbone interact. energy: -0.038 local terms energy: -130.957994 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -21.235 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: 2, replica: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -381.518899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.518899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.518899 (E_RNA) where: Base-Base interactions energy: -251.955 where: short stacking energy: -116.170 Base-Backbone interact. energy: -0.581 local terms energy: -128.982698 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.013 flat angles P-C4'-P energy: -19.608 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -376.133786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.133786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.133786 (E_RNA) where: Base-Base interactions energy: -253.092 where: short stacking energy: -114.334 Base-Backbone interact. energy: -0.019 local terms energy: -123.022383 where: bonds (distance) C4'-P energy: -23.299 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -36.316 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -377.246585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.246585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.246585 (E_RNA) where: Base-Base interactions energy: -251.492 where: short stacking energy: -110.590 Base-Backbone interact. energy: 0.062 local terms energy: -125.816724 where: bonds (distance) C4'-P energy: -26.403 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -28.148 flat angles P-C4'-P energy: -16.124 tors. eta vs tors. theta energy: -35.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -341.441478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.441478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.441478 (E_RNA) where: Base-Base interactions energy: -234.212 where: short stacking energy: -99.882 Base-Backbone interact. energy: -0.032 local terms energy: -107.197763 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -8.618 tors. eta vs tors. theta energy: -30.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -346.609548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.609548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.609548 (E_RNA) where: Base-Base interactions energy: -243.795 where: short stacking energy: -106.059 Base-Backbone interact. energy: -0.168 local terms energy: -102.646708 where: bonds (distance) C4'-P energy: -12.641 bonds (distance) P-C4' energy: -15.874 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -16.437 tors. eta vs tors. theta energy: -33.428 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: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -303.559512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.559512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.559512 (E_RNA) where: Base-Base interactions energy: -203.606 where: short stacking energy: -84.707 Base-Backbone interact. energy: -0.223 local terms energy: -99.730647 where: bonds (distance) C4'-P energy: -16.969 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -20.580 flat angles P-C4'-P energy: -15.098 tors. eta vs tors. theta energy: -22.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -194.856511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.856511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.856511 (E_RNA) where: Base-Base interactions energy: -115.023 where: short stacking energy: -51.586 Base-Backbone interact. energy: -1.077 local terms energy: -78.755589 where: bonds (distance) C4'-P energy: -19.406 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -18.849 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: -11.234 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: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -106.763506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.763506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.763506 (E_RNA) where: Base-Base interactions energy: -48.723 where: short stacking energy: -27.639 Base-Backbone interact. energy: -1.142 local terms energy: -56.898660 where: bonds (distance) C4'-P energy: -19.174 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -9.999 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: 4.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -120.728982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.728982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.728982 (E_RNA) where: Base-Base interactions energy: -47.480 where: short stacking energy: -41.025 Base-Backbone interact. energy: 1.851 local terms energy: -75.100851 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -21.105 flat angles C4'-P-C4' energy: -15.091 flat angles P-C4'-P energy: -14.832 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -394.396346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.396346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.396346 (E_RNA) where: Base-Base interactions energy: -261.334 where: short stacking energy: -116.762 Base-Backbone interact. energy: -0.305 local terms energy: -132.757632 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -24.123 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -37.582 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: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -387.356719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.356719 (E_RNA) where: Base-Base interactions energy: -267.918 where: short stacking energy: -116.604 Base-Backbone interact. energy: -0.006 local terms energy: -119.432286 where: bonds (distance) C4'-P energy: -16.946 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.667 tors. eta vs tors. theta energy: -37.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -374.305712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.305712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.305712 (E_RNA) where: Base-Base interactions energy: -254.872 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.309 local terms energy: -119.124844 where: bonds (distance) C4'-P energy: -19.576 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -34.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -371.711198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.711198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.711198 (E_RNA) where: Base-Base interactions energy: -254.000 where: short stacking energy: -115.265 Base-Backbone interact. energy: -0.044 local terms energy: -117.666954 where: bonds (distance) C4'-P energy: -21.377 bonds (distance) P-C4' energy: -23.452 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -14.583 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: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -351.933043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.933043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.933043 (E_RNA) where: Base-Base interactions energy: -235.006 where: short stacking energy: -98.477 Base-Backbone interact. energy: -0.024 local terms energy: -116.903646 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -21.729 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: -30.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -360.898592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.898592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.898592 (E_RNA) where: Base-Base interactions energy: -249.741 where: short stacking energy: -111.368 Base-Backbone interact. energy: -0.160 local terms energy: -110.998169 where: bonds (distance) C4'-P energy: -15.906 bonds (distance) P-C4' energy: -18.421 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -15.378 tors. eta vs tors. theta energy: -34.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -310.002679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.002679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.002679 (E_RNA) where: Base-Base interactions energy: -206.657 where: short stacking energy: -89.556 Base-Backbone interact. energy: -0.867 local terms energy: -102.478100 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -19.771 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -26.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -189.237471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.237471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.237471 (E_RNA) where: Base-Base interactions energy: -110.648 where: short stacking energy: -58.238 Base-Backbone interact. energy: 0.306 local terms energy: -78.895755 where: bonds (distance) C4'-P energy: -16.591 bonds (distance) P-C4' energy: -18.730 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -11.238 tors. eta vs tors. theta energy: -11.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -106.943145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.943145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.943145 (E_RNA) where: Base-Base interactions energy: -40.636 where: short stacking energy: -35.880 Base-Backbone interact. energy: -0.356 local terms energy: -65.951158 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -10.112 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -12.673 tors. eta vs tors. theta energy: -2.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -102.341829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.341829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.341829 (E_RNA) where: Base-Base interactions energy: -41.361 where: short stacking energy: -25.776 Base-Backbone interact. energy: -0.937 local terms energy: -60.044271 where: bonds (distance) C4'-P energy: -16.372 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -8.932 flat angles P-C4'-P energy: -8.146 tors. eta vs tors. theta energy: -3.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -398.395820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.395820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.395820 (E_RNA) where: Base-Base interactions energy: -273.799 where: short stacking energy: -112.572 Base-Backbone interact. energy: -1.330 local terms energy: -123.266866 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -382.336724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.336724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.336724 (E_RNA) where: Base-Base interactions energy: -256.401 where: short stacking energy: -119.930 Base-Backbone interact. energy: -1.002 local terms energy: -124.934646 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -380.884633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.884633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.884633 (E_RNA) where: Base-Base interactions energy: -257.959 where: short stacking energy: -111.883 Base-Backbone interact. energy: 1.228 local terms energy: -124.153539 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -33.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -371.231097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.231097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.231097 (E_RNA) where: Base-Base interactions energy: -242.754 where: short stacking energy: -119.400 Base-Backbone interact. energy: -0.352 local terms energy: -128.124360 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -36.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -355.655770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.655770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.655770 (E_RNA) where: Base-Base interactions energy: -258.212 where: short stacking energy: -115.020 Base-Backbone interact. energy: -0.047 local terms energy: -97.396680 where: bonds (distance) C4'-P energy: -11.928 bonds (distance) P-C4' energy: -13.722 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -30.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -348.787814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.787814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.787814 (E_RNA) where: Base-Base interactions energy: -236.043 where: short stacking energy: -93.439 Base-Backbone interact. energy: -0.167 local terms energy: -112.577517 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -19.798 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -33.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -302.130486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.130486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.130486 (E_RNA) where: Base-Base interactions energy: -210.337 where: short stacking energy: -87.171 Base-Backbone interact. energy: -0.062 local terms energy: -91.731936 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -14.946 flat angles C4'-P-C4' energy: -16.327 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -23.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -152.175281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.175281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.175281 (E_RNA) where: Base-Base interactions energy: -84.788 where: short stacking energy: -53.420 Base-Backbone interact. energy: -1.502 local terms energy: -65.885793 where: bonds (distance) C4'-P energy: -14.671 bonds (distance) P-C4' energy: -11.566 flat angles C4'-P-C4' energy: -16.708 flat angles P-C4'-P energy: -11.710 tors. eta vs tors. theta energy: -11.231 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: 6 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -112.572475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.572475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.572475 (E_RNA) where: Base-Base interactions energy: -35.180 where: short stacking energy: -34.781 Base-Backbone interact. energy: -0.184 local terms energy: -77.208418 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -17.378 flat angles C4'-P-C4' energy: -20.225 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -3.841 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: 10, replica: 1 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -110.844128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.844128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.844128 (E_RNA) where: Base-Base interactions energy: -36.408 where: short stacking energy: -22.074 Base-Backbone interact. energy: -0.571 local terms energy: -73.864797 where: bonds (distance) C4'-P energy: -20.971 bonds (distance) P-C4' energy: -18.821 flat angles C4'-P-C4' energy: -17.898 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -2.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -396.341391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.341391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.341391 (E_RNA) where: Base-Base interactions energy: -269.857 where: short stacking energy: -126.658 Base-Backbone interact. energy: -0.002 local terms energy: -126.482216 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -26.528 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -35.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -381.137709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.137709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.137709 (E_RNA) where: Base-Base interactions energy: -259.450 where: short stacking energy: -118.522 Base-Backbone interact. energy: -0.011 local terms energy: -121.677476 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -25.109 flat angles C4'-P-C4' energy: -25.282 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -384.549783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.549783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.549783 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -118.462 Base-Backbone interact. energy: -0.309 local terms energy: -126.576652 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -20.601 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -21.725 tors. eta vs tors. theta energy: -33.450 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: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -377.766905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.766905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.766905 (E_RNA) where: Base-Base interactions energy: -255.820 where: short stacking energy: -112.353 Base-Backbone interact. energy: -0.007 local terms energy: -121.939061 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -22.951 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -36.285 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: 8 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -368.413346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.413346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.413346 (E_RNA) where: Base-Base interactions energy: -253.687 where: short stacking energy: -112.018 Base-Backbone interact. energy: -0.301 local terms energy: -114.425781 where: bonds (distance) C4'-P energy: -20.767 bonds (distance) P-C4' energy: -24.903 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -9.437 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: 6, replica: 2 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -362.641859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.641859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.641859 (E_RNA) where: Base-Base interactions energy: -253.987 where: short stacking energy: -110.168 Base-Backbone interact. energy: -0.413 local terms energy: -108.241488 where: bonds (distance) C4'-P energy: -21.059 bonds (distance) P-C4' energy: -22.169 flat angles C4'-P-C4' energy: -20.589 flat angles P-C4'-P energy: -10.704 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -313.431447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.431447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.431447 (E_RNA) where: Base-Base interactions energy: -215.828 where: short stacking energy: -96.015 Base-Backbone interact. energy: -0.289 local terms energy: -97.314919 where: bonds (distance) C4'-P energy: -20.732 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -24.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -124.744032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.744032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.744032 (E_RNA) where: Base-Base interactions energy: -57.375 where: short stacking energy: -31.986 Base-Backbone interact. energy: 1.583 local terms energy: -68.952073 where: bonds (distance) C4'-P energy: -16.894 bonds (distance) P-C4' energy: -23.193 flat angles C4'-P-C4' energy: -13.895 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: 0.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -107.896932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.896932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.896932 (E_RNA) where: Base-Base interactions energy: -32.162 where: short stacking energy: -24.108 Base-Backbone interact. energy: -0.168 local terms energy: -75.567082 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -22.676 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -1.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -105.073082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.073082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.073082 (E_RNA) where: Base-Base interactions energy: -39.034 where: short stacking energy: -39.034 Base-Backbone interact. energy: -0.121 local terms energy: -65.918719 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -19.937 flat angles C4'-P-C4' energy: -11.063 flat angles P-C4'-P energy: -8.382 tors. eta vs tors. theta energy: -5.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -397.496519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.496519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.496519 (E_RNA) where: Base-Base interactions energy: -267.026 where: short stacking energy: -118.682 Base-Backbone interact. energy: -0.020 local terms energy: -130.450816 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -24.134 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -382.150021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.150021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.150021 (E_RNA) where: Base-Base interactions energy: -260.271 where: short stacking energy: -113.476 Base-Backbone interact. energy: -0.002 local terms energy: -121.877490 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -25.422 flat angles C4'-P-C4' energy: -20.950 flat angles P-C4'-P energy: -12.896 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -379.357296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.357296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.357296 (E_RNA) where: Base-Base interactions energy: -259.114 where: short stacking energy: -113.261 Base-Backbone interact. energy: 0.076 local terms energy: -120.319406 where: bonds (distance) C4'-P energy: -19.725 bonds (distance) P-C4' energy: -21.036 flat angles C4'-P-C4' energy: -26.693 flat angles P-C4'-P energy: -19.425 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: 8 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -377.979808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.979808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.979808 (E_RNA) where: Base-Base interactions energy: -260.422 where: short stacking energy: -116.923 Base-Backbone interact. energy: -0.211 local terms energy: -117.346752 where: bonds (distance) C4'-P energy: -18.161 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -374.912776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.912776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.912776 (E_RNA) where: Base-Base interactions energy: -257.092 where: short stacking energy: -122.977 Base-Backbone interact. energy: -0.056 local terms energy: -117.765435 where: bonds (distance) C4'-P energy: -20.294 bonds (distance) P-C4' energy: -23.001 flat angles C4'-P-C4' energy: -23.836 flat angles P-C4'-P energy: -13.477 tors. eta vs tors. theta energy: -37.158 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: 2 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -357.388282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.388282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.388282 (E_RNA) where: Base-Base interactions energy: -249.754 where: short stacking energy: -108.003 Base-Backbone interact. energy: -0.721 local terms energy: -106.913876 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -22.691 flat angles P-C4'-P energy: -13.553 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: 7, replica: 4 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -323.624110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.624110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.624110 (E_RNA) where: Base-Base interactions energy: -220.322 where: short stacking energy: -91.143 Base-Backbone interact. energy: -0.250 local terms energy: -103.051813 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -19.111 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -14.157 tors. eta vs tors. theta energy: -27.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -141.630265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.630265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.630265 (E_RNA) where: Base-Base interactions energy: -76.799 where: short stacking energy: -38.480 Base-Backbone interact. energy: 0.392 local terms energy: -65.223469 where: bonds (distance) C4'-P energy: -23.252 bonds (distance) P-C4' energy: -18.658 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -5.219 tors. eta vs tors. theta energy: 2.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -123.600684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.600684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.600684 (E_RNA) where: Base-Base interactions energy: -43.892 where: short stacking energy: -35.763 Base-Backbone interact. energy: 0.741 local terms energy: -80.449811 where: bonds (distance) C4'-P energy: -19.834 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -14.790 flat angles P-C4'-P energy: -12.203 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -113.445757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.445757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.445757 (E_RNA) where: Base-Base interactions energy: -37.834 where: short stacking energy: -35.472 Base-Backbone interact. energy: -0.332 local terms energy: -75.280029 where: bonds (distance) C4'-P energy: -20.665 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -15.174 flat angles P-C4'-P energy: -8.672 tors. eta vs tors. theta energy: -6.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -384.548076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.548076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.548076 (E_RNA) where: Base-Base interactions energy: -266.697 where: short stacking energy: -117.683 Base-Backbone interact. energy: 0.629 local terms energy: -118.480605 where: bonds (distance) C4'-P energy: -20.044 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -33.008 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: 9 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -387.004728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.004728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.004728 (E_RNA) where: Base-Base interactions energy: -262.988 where: short stacking energy: -123.003 Base-Backbone interact. energy: 0.179 local terms energy: -124.196234 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -18.464 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -36.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -387.591978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.591978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.591978 (E_RNA) where: Base-Base interactions energy: -262.313 where: short stacking energy: -120.137 Base-Backbone interact. energy: -0.001 local terms energy: -125.277850 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -18.696 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: 4, replica: 10 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -371.857539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.857539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.857539 (E_RNA) where: Base-Base interactions energy: -252.429 where: short stacking energy: -118.927 Base-Backbone interact. energy: -0.019 local terms energy: -119.409457 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -23.611 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -35.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -358.628436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.628436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.628436 (E_RNA) where: Base-Base interactions energy: -238.684 where: short stacking energy: -104.575 Base-Backbone interact. energy: -0.170 local terms energy: -119.774462 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -24.440 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -19.435 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: 6, replica: 2 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -339.749516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.749516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.749516 (E_RNA) where: Base-Base interactions energy: -230.502 where: short stacking energy: -102.080 Base-Backbone interact. energy: -0.650 local terms energy: -108.597832 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -19.868 flat angles P-C4'-P energy: -11.028 tors. eta vs tors. theta energy: -33.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -305.782963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.782963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.782963 (E_RNA) where: Base-Base interactions energy: -210.383 where: short stacking energy: -86.074 Base-Backbone interact. energy: -0.049 local terms energy: -95.351274 where: bonds (distance) C4'-P energy: -13.105 bonds (distance) P-C4' energy: -16.130 flat angles C4'-P-C4' energy: -23.005 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -25.195 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -124.677675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.677675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.677675 (E_RNA) where: Base-Base interactions energy: -53.078 where: short stacking energy: -49.056 Base-Backbone interact. energy: -1.858 local terms energy: -69.740933 where: bonds (distance) C4'-P energy: -21.671 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -14.731 flat angles P-C4'-P energy: -8.692 tors. eta vs tors. theta energy: -2.838 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: 9, replica: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -126.995524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.995524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.995524 (E_RNA) where: Base-Base interactions energy: -52.828 where: short stacking energy: -33.051 Base-Backbone interact. energy: -0.251 local terms energy: -73.916177 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -11.229 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -4.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -103.776829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.776829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.776829 (E_RNA) where: Base-Base interactions energy: -42.794 where: short stacking energy: -24.941 Base-Backbone interact. energy: -0.609 local terms energy: -60.373966 where: bonds (distance) C4'-P energy: -18.044 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -13.350 flat angles P-C4'-P energy: 1.757 tors. eta vs tors. theta energy: -7.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -395.145182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.145182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.145182 (E_RNA) where: Base-Base interactions energy: -274.016 where: short stacking energy: -125.666 Base-Backbone interact. energy: -0.585 local terms energy: -120.544681 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -26.012 flat angles P-C4'-P energy: -15.272 tors. eta vs tors. theta energy: -34.083 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: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -385.165992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.165992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.165992 (E_RNA) where: Base-Base interactions energy: -250.799 where: short stacking energy: -114.193 Base-Backbone interact. energy: -0.626 local terms energy: -133.741514 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -20.168 tors. eta vs tors. theta energy: -37.696 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: 9 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -374.314729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.314729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.314729 (E_RNA) where: Base-Base interactions energy: -251.103 where: short stacking energy: -115.308 Base-Backbone interact. energy: -0.170 local terms energy: -123.041050 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -24.391 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -35.680 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: 7 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -374.483217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.483217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.483217 (E_RNA) where: Base-Base interactions energy: -261.325 where: short stacking energy: -110.894 Base-Backbone interact. energy: -0.733 local terms energy: -112.425266 where: bonds (distance) C4'-P energy: -21.208 bonds (distance) P-C4' energy: -21.090 flat angles C4'-P-C4' energy: -24.045 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -346.737294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.737294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.737294 (E_RNA) where: Base-Base interactions energy: -239.151 where: short stacking energy: -107.489 Base-Backbone interact. energy: -0.009 local terms energy: -107.577165 where: bonds (distance) C4'-P energy: -13.092 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -28.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -311.379469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.379469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.379469 (E_RNA) where: Base-Base interactions energy: -220.043 where: short stacking energy: -86.226 Base-Backbone interact. energy: -0.663 local terms energy: -90.673569 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -19.397 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -16.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -355.451549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.451549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.451549 (E_RNA) where: Base-Base interactions energy: -235.511 where: short stacking energy: -107.459 Base-Backbone interact. energy: -0.019 local terms energy: -119.921082 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -33.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -136.853060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.853060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.853060 (E_RNA) where: Base-Base interactions energy: -45.648 where: short stacking energy: -45.113 Base-Backbone interact. energy: -0.569 local terms energy: -90.635606 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -19.390 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -16.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -109.913249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.913249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.913249 (E_RNA) where: Base-Base interactions energy: -42.661 where: short stacking energy: -30.443 Base-Backbone interact. energy: 0.489 local terms energy: -67.741464 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -18.725 flat angles P-C4'-P energy: -6.282 tors. eta vs tors. theta energy: -0.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -106.272323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.272323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.272323 (E_RNA) where: Base-Base interactions energy: -44.692 where: short stacking energy: -42.584 Base-Backbone interact. energy: -0.096 local terms energy: -61.485082 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -13.889 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -0.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -386.547214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.547214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.547214 (E_RNA) where: Base-Base interactions energy: -260.630 where: short stacking energy: -114.176 Base-Backbone interact. energy: -0.274 local terms energy: -125.642995 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -18.426 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: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -381.417535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.417535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.417535 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -119.146 Base-Backbone interact. energy: 0.124 local terms energy: -121.255925 where: bonds (distance) C4'-P energy: -16.328 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -16.001 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: 3, replica: 7 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -392.546499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.546499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.546499 (E_RNA) where: Base-Base interactions energy: -271.688 where: short stacking energy: -115.084 Base-Backbone interact. energy: 1.189 local terms energy: -122.047638 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -18.831 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -368.098640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.098640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.098640 (E_RNA) where: Base-Base interactions energy: -247.831 where: short stacking energy: -121.701 Base-Backbone interact. energy: -0.615 local terms energy: -119.652514 where: bonds (distance) C4'-P energy: -22.318 bonds (distance) P-C4' energy: -19.083 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -35.827 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -369.957177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.957177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.957177 (E_RNA) where: Base-Base interactions energy: -249.037 where: short stacking energy: -117.778 Base-Backbone interact. energy: -0.024 local terms energy: -120.896577 where: bonds (distance) C4'-P energy: -18.881 bonds (distance) P-C4' energy: -23.077 flat angles C4'-P-C4' energy: -24.886 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -35.971 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: 4 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -302.443891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.443891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.443891 (E_RNA) where: Base-Base interactions energy: -205.917 where: short stacking energy: -73.583 Base-Backbone interact. energy: -0.658 local terms energy: -95.868995 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -15.222 tors. eta vs tors. theta energy: -18.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -348.777239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.777239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.777239 (E_RNA) where: Base-Base interactions energy: -237.880 where: short stacking energy: -100.879 Base-Backbone interact. energy: -0.086 local terms energy: -110.811773 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -19.788 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -12.133 tors. eta vs tors. theta energy: -32.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -117.170705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.170705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.170705 (E_RNA) where: Base-Base interactions energy: -38.932 where: short stacking energy: -35.203 Base-Backbone interact. energy: -1.565 local terms energy: -76.674042 where: bonds (distance) C4'-P energy: -20.946 bonds (distance) P-C4' energy: -17.421 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: 3.539 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: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -108.644907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.644907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.644907 (E_RNA) where: Base-Base interactions energy: -38.394 where: short stacking energy: -29.651 Base-Backbone interact. energy: -0.444 local terms energy: -69.807405 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -22.410 flat angles C4'-P-C4' energy: -11.863 flat angles P-C4'-P energy: -8.963 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: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -105.384619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.384619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.384619 (E_RNA) where: Base-Base interactions energy: -26.133 where: short stacking energy: -26.133 Base-Backbone interact. energy: -0.205 local terms energy: -79.047146 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -21.507 flat angles P-C4'-P energy: -10.351 tors. eta vs tors. theta energy: -1.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -394.211242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.211242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.211242 (E_RNA) where: Base-Base interactions energy: -265.123 where: short stacking energy: -122.534 Base-Backbone interact. energy: -0.400 local terms energy: -128.688620 where: bonds (distance) C4'-P energy: -21.343 bonds (distance) P-C4' energy: -20.241 flat angles C4'-P-C4' energy: -28.347 flat angles P-C4'-P energy: -21.977 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: 257 Temperature: 0.950000 Total energy: -384.226880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.226880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.226880 (E_RNA) where: Base-Base interactions energy: -263.219 where: short stacking energy: -112.141 Base-Backbone interact. energy: -0.143 local terms energy: -120.864707 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -16.326 tors. eta vs tors. theta energy: -33.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -374.308799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.308799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.308799 (E_RNA) where: Base-Base interactions energy: -249.768 where: short stacking energy: -117.288 Base-Backbone interact. energy: -0.833 local terms energy: -123.707531 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -374.333751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.333751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.333751 (E_RNA) where: Base-Base interactions energy: -253.439 where: short stacking energy: -113.683 Base-Backbone interact. energy: -0.613 local terms energy: -120.282193 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -22.379 flat angles P-C4'-P energy: -15.848 tors. eta vs tors. theta energy: -36.015 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: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -361.382076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.382076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.382076 (E_RNA) where: Base-Base interactions energy: -245.370 where: short stacking energy: -108.666 Base-Backbone interact. energy: -0.278 local terms energy: -115.734071 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -22.423 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -15.741 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: 6, replica: 2 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -340.740303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.740303 (E_RNA) where: Base-Base interactions energy: -237.317 where: short stacking energy: -101.405 Base-Backbone interact. energy: -0.301 local terms energy: -103.122313 where: bonds (distance) C4'-P energy: -14.025 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -29.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -302.706401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.706401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.706401 (E_RNA) where: Base-Base interactions energy: -218.207 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.166 local terms energy: -84.333311 where: bonds (distance) C4'-P energy: -22.125 bonds (distance) P-C4' energy: -17.104 flat angles C4'-P-C4' energy: -14.332 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -18.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -139.385885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.385885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.385885 (E_RNA) where: Base-Base interactions energy: -60.631 where: short stacking energy: -52.574 Base-Backbone interact. energy: -0.138 local terms energy: -78.616993 where: bonds (distance) C4'-P energy: -20.235 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -21.694 flat angles P-C4'-P energy: -8.325 tors. eta vs tors. theta energy: -10.204 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: 9, replica: 6 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -113.083104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.083104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.083104 (E_RNA) where: Base-Base interactions energy: -37.922 where: short stacking energy: -37.922 Base-Backbone interact. energy: 1.101 local terms energy: -76.262364 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -16.687 flat angles C4'-P-C4' energy: -16.549 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -2.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -110.956497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.956497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.956497 (E_RNA) where: Base-Base interactions energy: -34.949 where: short stacking energy: -32.076 Base-Backbone interact. energy: 2.160 local terms energy: -78.167697 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -18.278 flat angles P-C4'-P energy: -14.631 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: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -395.312903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.312903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.312903 (E_RNA) where: Base-Base interactions energy: -265.113 where: short stacking energy: -117.316 Base-Backbone interact. energy: -0.175 local terms energy: -130.024377 where: bonds (distance) C4'-P energy: -25.111 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -36.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -387.821903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.821903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.821903 (E_RNA) where: Base-Base interactions energy: -261.580 where: short stacking energy: -117.051 Base-Backbone interact. energy: -0.000 local terms energy: -126.241548 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -23.551 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -34.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -373.205884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.205884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.205884 (E_RNA) where: Base-Base interactions energy: -249.692 where: short stacking energy: -118.044 Base-Backbone interact. energy: -0.013 local terms energy: -123.500582 where: bonds (distance) C4'-P energy: -23.394 bonds (distance) P-C4' energy: -22.301 flat angles C4'-P-C4' energy: -24.559 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -368.062313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.062313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.062313 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.483 local terms energy: -114.319321 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -11.279 flat angles C4'-P-C4' energy: -23.614 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -35.081 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: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -357.136533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.136533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.136533 (E_RNA) where: Base-Base interactions energy: -250.602 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.295 local terms energy: -106.239417 where: bonds (distance) C4'-P energy: -18.540 bonds (distance) P-C4' energy: -24.276 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -28.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -349.031983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.031983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.031983 (E_RNA) where: Base-Base interactions energy: -236.945 where: short stacking energy: -101.012 Base-Backbone interact. energy: -0.013 local terms energy: -112.073710 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -19.493 flat angles C4'-P-C4' energy: -20.658 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -33.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -283.278719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.278719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.278719 (E_RNA) where: Base-Base interactions energy: -183.893 where: short stacking energy: -77.704 Base-Backbone interact. energy: -0.923 local terms energy: -98.462179 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -16.007 flat angles C4'-P-C4' energy: -20.314 flat angles P-C4'-P energy: -15.812 tors. eta vs tors. theta energy: -21.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -122.735951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.735951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.735951 (E_RNA) where: Base-Base interactions energy: -38.695 where: short stacking energy: -38.695 Base-Backbone interact. energy: -0.213 local terms energy: -83.828219 where: bonds (distance) C4'-P energy: -19.008 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -14.545 tors. eta vs tors. theta energy: -1.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -115.215266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.215266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.215266 (E_RNA) where: Base-Base interactions energy: -42.531 where: short stacking energy: -34.094 Base-Backbone interact. energy: -0.433 local terms energy: -72.251429 where: bonds (distance) C4'-P energy: -15.875 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -19.117 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -104.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.548121 (E_RNA) where: Base-Base interactions energy: -37.599 where: short stacking energy: -31.086 Base-Backbone interact. energy: -0.623 local terms energy: -66.325535 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -23.494 flat angles C4'-P-C4' energy: -16.024 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: 0.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -398.126166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.126166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.126166 (E_RNA) where: Base-Base interactions energy: -266.247 where: short stacking energy: -129.417 Base-Backbone interact. energy: -0.023 local terms energy: -131.856068 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -25.528 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -386.675842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.675842 (E_RNA) where: Base-Base interactions energy: -268.628 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.583 local terms energy: -117.464907 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -17.432 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -381.187479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.187479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.187479 (E_RNA) where: Base-Base interactions energy: -255.819 where: short stacking energy: -116.185 Base-Backbone interact. energy: -0.034 local terms energy: -125.334095 where: bonds (distance) C4'-P energy: -24.545 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -36.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -364.369711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.369711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.369711 (E_RNA) where: Base-Base interactions energy: -243.007 where: short stacking energy: -114.739 Base-Backbone interact. energy: 0.677 local terms energy: -122.039781 where: bonds (distance) C4'-P energy: -20.925 bonds (distance) P-C4' energy: -23.343 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -18.720 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: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -354.888838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.888838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.888838 (E_RNA) where: Base-Base interactions energy: -248.736 where: short stacking energy: -111.429 Base-Backbone interact. energy: -0.196 local terms energy: -105.956853 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -15.534 flat angles C4'-P-C4' energy: -21.087 flat angles P-C4'-P energy: -17.573 tors. eta vs tors. theta energy: -33.931 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: 2 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -333.966430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.966430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.966430 (E_RNA) where: Base-Base interactions energy: -230.795 where: short stacking energy: -109.651 Base-Backbone interact. energy: -0.005 local terms energy: -103.166619 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -15.429 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -30.628 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: 259 Temperature: 1.200000 Total energy: -286.610273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.610273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.610273 (E_RNA) where: Base-Base interactions energy: -199.323 where: short stacking energy: -82.221 Base-Backbone interact. energy: -0.251 local terms energy: -87.036323 where: bonds (distance) C4'-P energy: -16.625 bonds (distance) P-C4' energy: -19.385 flat angles C4'-P-C4' energy: -20.540 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -15.982 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: 1 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -149.508724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.508724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.508724 (E_RNA) where: Base-Base interactions energy: -76.293 where: short stacking energy: -44.173 Base-Backbone interact. energy: -0.369 local terms energy: -72.846801 where: bonds (distance) C4'-P energy: -19.275 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -16.592 flat angles P-C4'-P energy: -9.733 tors. eta vs tors. theta energy: -5.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -115.539457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.539457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.539457 (E_RNA) where: Base-Base interactions energy: -42.575 where: short stacking energy: -40.481 Base-Backbone interact. energy: -0.394 local terms energy: -72.571172 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -18.841 flat angles P-C4'-P energy: -10.150 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: 6 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -111.116560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.116560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.116560 (E_RNA) where: Base-Base interactions energy: -40.760 where: short stacking energy: -29.720 Base-Backbone interact. energy: -0.401 local terms energy: -69.954795 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -14.272 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -4.270 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: 10 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -389.426442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.426442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.426442 (E_RNA) where: Base-Base interactions energy: -265.326 where: short stacking energy: -128.360 Base-Backbone interact. energy: -0.038 local terms energy: -124.062902 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -388.307041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.307041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.307041 (E_RNA) where: Base-Base interactions energy: -272.796 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.004 local terms energy: -115.506460 where: bonds (distance) C4'-P energy: -17.635 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -36.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -369.824317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.824317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.824317 (E_RNA) where: Base-Base interactions energy: -252.063 where: short stacking energy: -116.311 Base-Backbone interact. energy: -0.619 local terms energy: -117.142598 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -16.673 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -19.609 tors. eta vs tors. theta energy: -32.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -376.991478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.991478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.991478 (E_RNA) where: Base-Base interactions energy: -259.743 where: short stacking energy: -117.978 Base-Backbone interact. energy: -0.327 local terms energy: -116.921124 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -21.505 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -35.474 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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -363.496609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.496609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.496609 (E_RNA) where: Base-Base interactions energy: -248.467 where: short stacking energy: -115.426 Base-Backbone interact. energy: -0.023 local terms energy: -115.006556 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -23.609 flat angles P-C4'-P energy: -16.431 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: 6, replica: 2 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -313.031238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.031238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.031238 (E_RNA) where: Base-Base interactions energy: -207.892 where: short stacking energy: -96.245 Base-Backbone interact. energy: -0.193 local terms energy: -104.946511 where: bonds (distance) C4'-P energy: -16.665 bonds (distance) P-C4' energy: -18.863 flat angles C4'-P-C4' energy: -24.262 flat angles P-C4'-P energy: -17.171 tors. eta vs tors. theta energy: -27.985 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: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -149.437573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.437573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.437573 (E_RNA) where: Base-Base interactions energy: -82.225 where: short stacking energy: -36.911 Base-Backbone interact. energy: -0.365 local terms energy: -66.847343 where: bonds (distance) C4'-P energy: -18.897 bonds (distance) P-C4' energy: -16.494 flat angles C4'-P-C4' energy: -16.170 flat angles P-C4'-P energy: -12.119 tors. eta vs tors. theta energy: -3.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -288.672238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.672238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.672238 (E_RNA) where: Base-Base interactions energy: -203.065 where: short stacking energy: -81.536 Base-Backbone interact. energy: -0.668 local terms energy: -84.939397 where: bonds (distance) C4'-P energy: -12.890 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -9.996 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -112.068818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.068818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.068818 (E_RNA) where: Base-Base interactions energy: -42.772 where: short stacking energy: -34.703 Base-Backbone interact. energy: -0.904 local terms energy: -68.392669 where: bonds (distance) C4'-P energy: -24.065 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -11.769 flat angles P-C4'-P energy: -9.029 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: 10, replica: 5 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -107.531953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.531953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.531953 (E_RNA) where: Base-Base interactions energy: -38.140 where: short stacking energy: -34.150 Base-Backbone interact. energy: -0.071 local terms energy: -69.321111 where: bonds (distance) C4'-P energy: -13.531 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -18.144 flat angles P-C4'-P energy: -8.287 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: 1, replica: 10 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -393.735532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.735532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.735532 (E_RNA) where: Base-Base interactions energy: -275.106 where: short stacking energy: -123.124 Base-Backbone interact. energy: -0.629 local terms energy: -118.000671 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -33.025 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: 261 Temperature: 0.950000 Total energy: -385.317158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.317158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.317158 (E_RNA) where: Base-Base interactions energy: -253.697 where: short stacking energy: -118.700 Base-Backbone interact. energy: -0.021 local terms energy: -131.599002 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -36.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -381.408196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.408196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.408196 (E_RNA) where: Base-Base interactions energy: -254.694 where: short stacking energy: -116.424 Base-Backbone interact. energy: -0.269 local terms energy: -126.444791 where: bonds (distance) C4'-P energy: -23.175 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -371.239981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.239981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.239981 (E_RNA) where: Base-Base interactions energy: -248.396 where: short stacking energy: -112.058 Base-Backbone interact. energy: -0.146 local terms energy: -122.698728 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -24.176 flat angles C4'-P-C4' energy: -26.868 flat angles P-C4'-P energy: -15.581 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -357.337300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.337300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.337300 (E_RNA) where: Base-Base interactions energy: -245.075 where: short stacking energy: -107.619 Base-Backbone interact. energy: -0.044 local terms energy: -112.218229 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -21.748 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -36.262 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: 6, replica: 2 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -309.858086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.858086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.858086 (E_RNA) where: Base-Base interactions energy: -196.970 where: short stacking energy: -89.241 Base-Backbone interact. energy: -0.011 local terms energy: -112.877308 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -19.382 flat angles C4'-P-C4' energy: -25.441 flat angles P-C4'-P energy: -18.497 tors. eta vs tors. theta energy: -27.594 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: 1 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -146.574684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.574684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.574684 (E_RNA) where: Base-Base interactions energy: -66.025 where: short stacking energy: -54.533 Base-Backbone interact. energy: 1.818 local terms energy: -82.368108 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.123 tors. eta vs tors. theta energy: -7.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -263.846023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.846023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.846023 (E_RNA) where: Base-Base interactions energy: -181.920 where: short stacking energy: -78.431 Base-Backbone interact. energy: -0.933 local terms energy: -80.992389 where: bonds (distance) C4'-P energy: -17.470 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -1.796 tors. eta vs tors. theta energy: -22.921 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: 6 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -116.324071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.324071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.324071 (E_RNA) where: Base-Base interactions energy: -48.061 where: short stacking energy: -22.509 Base-Backbone interact. energy: 1.549 local terms energy: -69.812465 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -18.099 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -10.831 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: 5 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -103.293326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.293326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.293326 (E_RNA) where: Base-Base interactions energy: -32.717 where: short stacking energy: -31.350 Base-Backbone interact. energy: -0.263 local terms energy: -70.313130 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -25.371 flat angles C4'-P-C4' energy: -15.578 flat angles P-C4'-P energy: -8.746 tors. eta vs tors. theta energy: -4.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -394.991692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.991692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.991692 (E_RNA) where: Base-Base interactions energy: -267.962 where: short stacking energy: -119.544 Base-Backbone interact. energy: -0.222 local terms energy: -126.807818 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -21.204 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -35.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -385.102221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.102221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.102221 (E_RNA) where: Base-Base interactions energy: -260.254 where: short stacking energy: -122.875 Base-Backbone interact. energy: -0.008 local terms energy: -124.840219 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -35.654 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: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -365.235463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.235463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.235463 (E_RNA) where: Base-Base interactions energy: -248.290 where: short stacking energy: -112.127 Base-Backbone interact. energy: -0.163 local terms energy: -116.782325 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -20.346 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -17.936 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -370.793228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.793228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.793228 (E_RNA) where: Base-Base interactions energy: -254.080 where: short stacking energy: -116.875 Base-Backbone interact. energy: -0.044 local terms energy: -116.668826 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -22.082 flat angles C4'-P-C4' energy: -21.168 flat angles P-C4'-P energy: -17.547 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: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -352.916960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.916960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.916960 (E_RNA) where: Base-Base interactions energy: -245.279 where: short stacking energy: -113.833 Base-Backbone interact. energy: -0.131 local terms energy: -107.506047 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -19.720 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -33.141 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: 2 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -325.425187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.425187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.425187 (E_RNA) where: Base-Base interactions energy: -218.459 where: short stacking energy: -96.326 Base-Backbone interact. energy: -0.115 local terms energy: -106.850830 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -20.770 flat angles C4'-P-C4' energy: -20.139 flat angles P-C4'-P energy: -11.368 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: 7, replica: 4 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -248.121469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.121469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.121469 (E_RNA) where: Base-Base interactions energy: -156.219 where: short stacking energy: -61.021 Base-Backbone interact. energy: -0.436 local terms energy: -91.465560 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -13.810 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: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -128.480427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.480427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.480427 (E_RNA) where: Base-Base interactions energy: -50.936 where: short stacking energy: -49.127 Base-Backbone interact. energy: -0.135 local terms energy: -77.409712 where: bonds (distance) C4'-P energy: -14.878 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -22.279 flat angles P-C4'-P energy: -5.765 tors. eta vs tors. theta energy: -14.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -114.907053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.907053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.907053 (E_RNA) where: Base-Base interactions energy: -48.198 where: short stacking energy: -41.433 Base-Backbone interact. energy: -0.269 local terms energy: -66.440727 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -17.445 flat angles C4'-P-C4' energy: -16.408 flat angles P-C4'-P energy: -7.904 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: 10, replica: 6 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -104.687823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.687823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.687823 (E_RNA) where: Base-Base interactions energy: -37.055 where: short stacking energy: -26.044 Base-Backbone interact. energy: -0.161 local terms energy: -67.471819 where: bonds (distance) C4'-P energy: -13.441 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -18.572 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: 1.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -386.147776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.147776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.147776 (E_RNA) where: Base-Base interactions energy: -268.610 where: short stacking energy: -128.656 Base-Backbone interact. energy: -0.006 local terms energy: -117.531122 where: bonds (distance) C4'-P energy: -18.060 bonds (distance) P-C4' energy: -19.319 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -36.461 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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -385.946108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.946108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.946108 (E_RNA) where: Base-Base interactions energy: -263.991 where: short stacking energy: -120.127 Base-Backbone interact. energy: 1.253 local terms energy: -123.208358 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -16.929 tors. eta vs tors. theta energy: -36.134 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: 3 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -369.409683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.409683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.409683 (E_RNA) where: Base-Base interactions energy: -249.374 where: short stacking energy: -111.945 Base-Backbone interact. energy: -0.000 local terms energy: -120.035898 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -30.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -363.067849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.067849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.067849 (E_RNA) where: Base-Base interactions energy: -252.459 where: short stacking energy: -107.021 Base-Backbone interact. energy: 1.059 local terms energy: -111.668325 where: bonds (distance) C4'-P energy: -16.174 bonds (distance) P-C4' energy: -20.458 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -17.959 tors. eta vs tors. theta energy: -35.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -371.878359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.878359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.878359 (E_RNA) where: Base-Base interactions energy: -250.576 where: short stacking energy: -109.569 Base-Backbone interact. energy: -0.055 local terms energy: -121.246890 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -11.232 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -312.098395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.098395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.098395 (E_RNA) where: Base-Base interactions energy: -208.754 where: short stacking energy: -90.503 Base-Backbone interact. energy: -1.051 local terms energy: -102.293072 where: bonds (distance) C4'-P energy: -24.488 bonds (distance) P-C4' energy: -16.245 flat angles C4'-P-C4' energy: -17.831 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -24.475 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: 7, replica: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -229.176905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.176905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.176905 (E_RNA) where: Base-Base interactions energy: -131.605 where: short stacking energy: -69.298 Base-Backbone interact. energy: -0.053 local terms energy: -97.518710 where: bonds (distance) C4'-P energy: -20.420 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -15.869 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -114.355651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.355651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.355651 (E_RNA) where: Base-Base interactions energy: -38.078 where: short stacking energy: -24.354 Base-Backbone interact. energy: -0.659 local terms energy: -75.619168 where: bonds (distance) C4'-P energy: -13.014 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -22.491 flat angles P-C4'-P energy: -16.642 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: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -113.980383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.980383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.980383 (E_RNA) where: Base-Base interactions energy: -45.521 where: short stacking energy: -37.119 Base-Backbone interact. energy: -0.321 local terms energy: -68.137954 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -21.397 flat angles C4'-P-C4' energy: -13.530 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 0.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -140.487855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.487855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.487855 (E_RNA) where: Base-Base interactions energy: -63.396 where: short stacking energy: -47.864 Base-Backbone interact. energy: 2.854 local terms energy: -79.945187 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -19.126 flat angles C4'-P-C4' energy: -20.102 flat angles P-C4'-P energy: -12.800 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: 1, replica: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -394.271957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.271957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.271957 (E_RNA) where: Base-Base interactions energy: -264.936 where: short stacking energy: -116.838 Base-Backbone interact. energy: -0.885 local terms energy: -128.451339 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -16.626 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: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -397.363601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.363601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.363601 (E_RNA) where: Base-Base interactions energy: -269.351 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.200 local terms energy: -127.812672 where: bonds (distance) C4'-P energy: -22.656 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -19.450 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -378.832552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.832552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.832552 (E_RNA) where: Base-Base interactions energy: -261.221 where: short stacking energy: -126.165 Base-Backbone interact. energy: -0.216 local terms energy: -117.395748 where: bonds (distance) C4'-P energy: -21.827 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -370.086089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.086089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.086089 (E_RNA) where: Base-Base interactions energy: -249.974 where: short stacking energy: -112.242 Base-Backbone interact. energy: -1.184 local terms energy: -118.928168 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -24.079 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -36.649 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: 7 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -366.465831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.465831 (E_RNA) where: Base-Base interactions energy: -251.387 where: short stacking energy: -115.890 Base-Backbone interact. energy: -1.460 local terms energy: -113.619403 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -20.400 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -323.376660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.376660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.376660 (E_RNA) where: Base-Base interactions energy: -215.549 where: short stacking energy: -100.576 Base-Backbone interact. energy: -0.577 local terms energy: -107.250204 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -22.822 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -230.328606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.328606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.328606 (E_RNA) where: Base-Base interactions energy: -147.291 where: short stacking energy: -60.545 Base-Backbone interact. energy: -0.393 local terms energy: -82.645114 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -23.041 flat angles C4'-P-C4' energy: -12.824 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -12.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -122.274335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.274335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.274335 (E_RNA) where: Base-Base interactions energy: -48.682 where: short stacking energy: -45.322 Base-Backbone interact. energy: -0.011 local terms energy: -73.581119 where: bonds (distance) C4'-P energy: -19.116 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -18.237 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -5.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -114.303588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.303588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.303588 (E_RNA) where: Base-Base interactions energy: -52.253 where: short stacking energy: -32.189 Base-Backbone interact. energy: -0.991 local terms energy: -61.059712 where: bonds (distance) C4'-P energy: -15.981 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -14.266 flat angles P-C4'-P energy: -13.883 tors. eta vs tors. theta energy: 7.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -98.325867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.325867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.325867 (E_RNA) where: Base-Base interactions energy: -26.764 where: short stacking energy: -26.348 Base-Backbone interact. energy: -0.207 local terms energy: -71.354701 where: bonds (distance) C4'-P energy: -18.190 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -9.148 tors. eta vs tors. theta energy: -2.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -399.255969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.255969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.255969 (E_RNA) where: Base-Base interactions energy: -278.567 where: short stacking energy: -126.977 Base-Backbone interact. energy: -0.002 local terms energy: -120.687240 where: bonds (distance) C4'-P energy: -18.077 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -35.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -389.005128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.005128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.005128 (E_RNA) where: Base-Base interactions energy: -262.997 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.682 local terms energy: -125.325995 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -24.346 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -37.172 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -371.850903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.850903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.850903 (E_RNA) where: Base-Base interactions energy: -248.971 where: short stacking energy: -116.985 Base-Backbone interact. energy: -0.387 local terms energy: -122.492516 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -22.358 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -17.075 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: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -383.359819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.359819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.359819 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -115.211 Base-Backbone interact. energy: -0.631 local terms energy: -129.076435 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -361.324308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.324308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.324308 (E_RNA) where: Base-Base interactions energy: -241.930 where: short stacking energy: -115.362 Base-Backbone interact. energy: -0.110 local terms energy: -119.285110 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -35.371 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: 2 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -336.157794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.157794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.157794 (E_RNA) where: Base-Base interactions energy: -227.607 where: short stacking energy: -98.331 Base-Backbone interact. energy: -0.168 local terms energy: -108.383672 where: bonds (distance) C4'-P energy: -16.243 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -32.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -267.336908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.336908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.336908 (E_RNA) where: Base-Base interactions energy: -174.568 where: short stacking energy: -79.918 Base-Backbone interact. energy: -0.333 local terms energy: -92.435864 where: bonds (distance) C4'-P energy: -16.495 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -17.148 tors. eta vs tors. theta energy: -20.492 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: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -156.682580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.682580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.682580 (E_RNA) where: Base-Base interactions energy: -88.983 where: short stacking energy: -36.902 Base-Backbone interact. energy: -0.285 local terms energy: -67.415423 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -16.774 flat angles C4'-P-C4' energy: -12.886 flat angles P-C4'-P energy: -9.234 tors. eta vs tors. theta energy: -8.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -109.338779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.338779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.338779 (E_RNA) where: Base-Base interactions energy: -37.407 where: short stacking energy: -36.796 Base-Backbone interact. energy: -1.395 local terms energy: -70.536574 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -15.432 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: 1.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -119.189085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.189085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.189085 (E_RNA) where: Base-Base interactions energy: -54.148 where: short stacking energy: -35.380 Base-Backbone interact. energy: -0.381 local terms energy: -64.660461 where: bonds (distance) C4'-P energy: -15.772 bonds (distance) P-C4' energy: -20.249 flat angles C4'-P-C4' energy: -13.847 flat angles P-C4'-P energy: -13.187 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -386.963023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.963023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.963023 (E_RNA) where: Base-Base interactions energy: -258.944 where: short stacking energy: -106.975 Base-Backbone interact. energy: -0.063 local terms energy: -127.955627 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -394.163709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.163709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.163709 (E_RNA) where: Base-Base interactions energy: -274.128 where: short stacking energy: -122.796 Base-Backbone interact. energy: 0.407 local terms energy: -120.442842 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -22.148 flat angles C4'-P-C4' energy: -22.986 flat angles P-C4'-P energy: -17.191 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -384.916668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.916668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.916668 (E_RNA) where: Base-Base interactions energy: -254.412 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.003 local terms energy: -130.501573 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -369.636995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.636995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.636995 (E_RNA) where: Base-Base interactions energy: -251.439 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.004 local terms energy: -118.194776 where: bonds (distance) C4'-P energy: -22.144 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -33.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -351.041892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.041892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.041892 (E_RNA) where: Base-Base interactions energy: -240.255 where: short stacking energy: -102.820 Base-Backbone interact. energy: -0.638 local terms energy: -110.149241 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -24.048 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -13.163 tors. eta vs tors. theta energy: -28.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -341.625973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.625973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.625973 (E_RNA) where: Base-Base interactions energy: -222.963 where: short stacking energy: -94.621 Base-Backbone interact. energy: 0.279 local terms energy: -118.941451 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -33.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -257.547184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.547184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.547184 (E_RNA) where: Base-Base interactions energy: -157.184 where: short stacking energy: -70.492 Base-Backbone interact. energy: -1.443 local terms energy: -98.920142 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -18.858 flat angles C4'-P-C4' energy: -23.462 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -23.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -125.181573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.181573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.181573 (E_RNA) where: Base-Base interactions energy: -60.559 where: short stacking energy: -53.538 Base-Backbone interact. energy: 1.235 local terms energy: -65.858181 where: bonds (distance) C4'-P energy: -10.543 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -11.976 flat angles P-C4'-P energy: -12.896 tors. eta vs tors. theta energy: -8.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -117.501484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.501484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.501484 (E_RNA) where: Base-Base interactions energy: -50.262 where: short stacking energy: -48.593 Base-Backbone interact. energy: 2.064 local terms energy: -69.303920 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -20.223 flat angles C4'-P-C4' energy: -13.203 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -110.168377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.168377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.168377 (E_RNA) where: Base-Base interactions energy: -39.709 where: short stacking energy: -39.395 Base-Backbone interact. energy: 0.191 local terms energy: -70.650156 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -16.085 flat angles C4'-P-C4' energy: -19.055 flat angles P-C4'-P energy: -9.862 tors. eta vs tors. theta energy: -6.987 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: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -391.428953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.428953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.428953 (E_RNA) where: Base-Base interactions energy: -273.775 where: short stacking energy: -124.111 Base-Backbone interact. energy: -0.001 local terms energy: -117.653500 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -22.291 flat angles C4'-P-C4' energy: -27.040 flat angles P-C4'-P energy: -16.803 tors. eta vs tors. theta energy: -33.214 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: 267 Temperature: 0.950000 Total energy: -388.753230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.753230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.753230 (E_RNA) where: Base-Base interactions energy: -268.026 where: short stacking energy: -124.087 Base-Backbone interact. energy: -0.003 local terms energy: -120.724642 where: bonds (distance) C4'-P energy: -22.988 bonds (distance) P-C4' energy: -18.839 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -34.769 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: 7 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -370.547814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.547814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.547814 (E_RNA) where: Base-Base interactions energy: -250.980 where: short stacking energy: -108.168 Base-Backbone interact. energy: -0.297 local terms energy: -119.270698 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -10.306 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -374.366023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.366023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.366023 (E_RNA) where: Base-Base interactions energy: -246.132 where: short stacking energy: -111.075 Base-Backbone interact. energy: -1.332 local terms energy: -126.901692 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -37.975 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: 8 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -350.822444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.822444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.822444 (E_RNA) where: Base-Base interactions energy: -243.059 where: short stacking energy: -113.801 Base-Backbone interact. energy: -0.588 local terms energy: -107.176040 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -22.455 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -10.060 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: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -343.580856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.580856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.580856 (E_RNA) where: Base-Base interactions energy: -227.480 where: short stacking energy: -88.758 Base-Backbone interact. energy: -0.301 local terms energy: -115.800144 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -234.565674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.565674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.565674 (E_RNA) where: Base-Base interactions energy: -146.459 where: short stacking energy: -58.433 Base-Backbone interact. energy: -0.194 local terms energy: -87.912229 where: bonds (distance) C4'-P energy: -13.700 bonds (distance) P-C4' energy: -21.779 flat angles C4'-P-C4' energy: -17.352 flat angles P-C4'-P energy: -15.831 tors. eta vs tors. theta energy: -19.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -116.228037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.228037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.228037 (E_RNA) where: Base-Base interactions energy: -39.536 where: short stacking energy: -32.748 Base-Backbone interact. energy: -0.550 local terms energy: -76.141518 where: bonds (distance) C4'-P energy: -21.121 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -19.590 flat angles P-C4'-P energy: -13.933 tors. eta vs tors. theta energy: 4.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -121.381823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.381823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.381823 (E_RNA) where: Base-Base interactions energy: -61.029 where: short stacking energy: -29.179 Base-Backbone interact. energy: 5.380 local terms energy: -65.732709 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -13.680 flat angles P-C4'-P energy: -13.524 tors. eta vs tors. theta energy: 2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -117.538731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.538731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.538731 (E_RNA) where: Base-Base interactions energy: -47.497 where: short stacking energy: -41.856 Base-Backbone interact. energy: -0.527 local terms energy: -69.513993 where: bonds (distance) C4'-P energy: -20.648 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -18.085 flat angles P-C4'-P energy: -13.421 tors. eta vs tors. theta energy: 3.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -388.631049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.631049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.631049 (E_RNA) where: Base-Base interactions energy: -268.611 where: short stacking energy: -127.042 Base-Backbone interact. energy: -0.243 local terms energy: -119.776536 where: bonds (distance) C4'-P energy: -22.268 bonds (distance) P-C4' energy: -17.970 flat angles C4'-P-C4' energy: -25.759 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -389.868687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.868687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.868687 (E_RNA) where: Base-Base interactions energy: -264.775 where: short stacking energy: -121.336 Base-Backbone interact. energy: -0.576 local terms energy: -124.517938 where: bonds (distance) C4'-P energy: -18.620 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -36.197 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: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -380.772872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.772872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.772872 (E_RNA) where: Base-Base interactions energy: -253.531 where: short stacking energy: -117.167 Base-Backbone interact. energy: -0.575 local terms energy: -126.666434 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -366.246735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.246735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.246735 (E_RNA) where: Base-Base interactions energy: -250.976 where: short stacking energy: -109.292 Base-Backbone interact. energy: -0.005 local terms energy: -115.265249 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -27.156 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -33.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -370.236309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.236309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.236309 (E_RNA) where: Base-Base interactions energy: -251.501 where: short stacking energy: -118.002 Base-Backbone interact. energy: -0.092 local terms energy: -118.642407 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -36.971 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: 8 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -344.978292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.978292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.978292 (E_RNA) where: Base-Base interactions energy: -243.816 where: short stacking energy: -112.517 Base-Backbone interact. energy: -0.071 local terms energy: -101.091819 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -17.363 flat angles C4'-P-C4' energy: -21.088 flat angles P-C4'-P energy: -10.531 tors. eta vs tors. theta energy: -32.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -271.647887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.647887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.647887 (E_RNA) where: Base-Base interactions energy: -181.036 where: short stacking energy: -75.941 Base-Backbone interact. energy: -0.929 local terms energy: -89.683293 where: bonds (distance) C4'-P energy: -12.212 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -24.144 flat angles P-C4'-P energy: -13.776 tors. eta vs tors. theta energy: -19.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -124.412650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.412650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.412650 (E_RNA) where: Base-Base interactions energy: -45.022 where: short stacking energy: -32.705 Base-Backbone interact. energy: -0.239 local terms energy: -79.151818 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -13.152 flat angles C4'-P-C4' energy: -21.216 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -5.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -119.033024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.033024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.033024 (E_RNA) where: Base-Base interactions energy: -34.140 where: short stacking energy: -29.335 Base-Backbone interact. energy: -0.219 local terms energy: -84.674495 where: bonds (distance) C4'-P energy: -17.968 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -20.071 flat angles P-C4'-P energy: -17.327 tors. eta vs tors. theta energy: -5.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -118.629148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.629148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.629148 (E_RNA) where: Base-Base interactions energy: -52.929 where: short stacking energy: -48.672 Base-Backbone interact. energy: -0.250 local terms energy: -65.450554 where: bonds (distance) C4'-P energy: -14.495 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -17.145 flat angles P-C4'-P energy: -10.242 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: 1, replica: 10 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -388.719292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.719292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.719292 (E_RNA) where: Base-Base interactions energy: -263.432 where: short stacking energy: -120.597 Base-Backbone interact. energy: -0.217 local terms energy: -125.069835 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -29.071 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.576 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: 9 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -393.028716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.028716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.028716 (E_RNA) where: Base-Base interactions energy: -268.272 where: short stacking energy: -117.938 Base-Backbone interact. energy: 0.104 local terms energy: -124.861001 where: bonds (distance) C4'-P energy: -22.967 bonds (distance) P-C4' energy: -22.646 flat angles C4'-P-C4' energy: -26.759 flat angles P-C4'-P energy: -16.962 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: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -364.912569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.912569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.912569 (E_RNA) where: Base-Base interactions energy: -246.158 where: short stacking energy: -111.818 Base-Backbone interact. energy: -0.677 local terms energy: -118.078089 where: bonds (distance) C4'-P energy: -22.689 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -35.030 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: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -354.977725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.977725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.977725 (E_RNA) where: Base-Base interactions energy: -235.354 where: short stacking energy: -108.746 Base-Backbone interact. energy: -0.449 local terms energy: -119.175496 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.600 tors. eta vs tors. theta energy: -29.548 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: 7 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -364.503100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.503100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.503100 (E_RNA) where: Base-Base interactions energy: -242.659 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.760 local terms energy: -121.084903 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -27.178 flat angles P-C4'-P energy: -16.084 tors. eta vs tors. theta energy: -30.634 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -365.569366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.569366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.569366 (E_RNA) where: Base-Base interactions energy: -240.777 where: short stacking energy: -109.748 Base-Backbone interact. energy: -0.088 local terms energy: -124.703848 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.386 tors. eta vs tors. theta energy: -33.155 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: 4 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -318.416003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.416003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.416003 (E_RNA) where: Base-Base interactions energy: -225.956 where: short stacking energy: -94.795 Base-Backbone interact. energy: -0.142 local terms energy: -92.317897 where: bonds (distance) C4'-P energy: -19.291 bonds (distance) P-C4' energy: -18.079 flat angles C4'-P-C4' energy: -18.752 flat angles P-C4'-P energy: -11.032 tors. eta vs tors. theta energy: -25.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -128.253205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.253205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.253205 (E_RNA) where: Base-Base interactions energy: -57.665 where: short stacking energy: -53.678 Base-Backbone interact. energy: 0.275 local terms energy: -70.863198 where: bonds (distance) C4'-P energy: -14.991 bonds (distance) P-C4' energy: -14.130 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -13.225 tors. eta vs tors. theta energy: -4.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -115.876857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.876857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.876857 (E_RNA) where: Base-Base interactions energy: -60.315 where: short stacking energy: -21.434 Base-Backbone interact. energy: -0.345 local terms energy: -55.216356 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -17.742 flat angles C4'-P-C4' energy: -15.223 flat angles P-C4'-P energy: -4.996 tors. eta vs tors. theta energy: -0.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -110.325704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.325704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.325704 (E_RNA) where: Base-Base interactions energy: -44.735 where: short stacking energy: -44.123 Base-Backbone interact. energy: -0.228 local terms energy: -65.363159 where: bonds (distance) C4'-P energy: -15.424 bonds (distance) P-C4' energy: -20.575 flat angles C4'-P-C4' energy: -14.386 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -390.419459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.419459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.419459 (E_RNA) where: Base-Base interactions energy: -257.180 where: short stacking energy: -116.216 Base-Backbone interact. energy: -0.382 local terms energy: -132.857158 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -13.976 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -380.995501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.995501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.995501 (E_RNA) where: Base-Base interactions energy: -255.704 where: short stacking energy: -118.795 Base-Backbone interact. energy: -0.187 local terms energy: -125.103851 where: bonds (distance) C4'-P energy: -20.081 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -37.414 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -377.686293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.686293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.686293 (E_RNA) where: Base-Base interactions energy: -261.092 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.079 local terms energy: -116.515424 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -368.596250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.596250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.596250 (E_RNA) where: Base-Base interactions energy: -244.530 where: short stacking energy: -109.309 Base-Backbone interact. energy: -0.561 local terms energy: -123.505259 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -22.461 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.754 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: 5, replica: 8 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -343.846000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.846000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.846000 (E_RNA) where: Base-Base interactions energy: -229.385 where: short stacking energy: -95.660 Base-Backbone interact. energy: -0.725 local terms energy: -113.735543 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -367.275581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.275581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.275581 (E_RNA) where: Base-Base interactions energy: -246.141 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.728 local terms energy: -120.406797 where: bonds (distance) C4'-P energy: -19.190 bonds (distance) P-C4' energy: -23.675 flat angles C4'-P-C4' energy: -28.361 flat angles P-C4'-P energy: -12.889 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: 7, replica: 4 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -311.780794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.780794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.780794 (E_RNA) where: Base-Base interactions energy: -217.184 where: short stacking energy: -91.080 Base-Backbone interact. energy: -0.068 local terms energy: -94.528483 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -15.701 flat angles C4'-P-C4' energy: -18.344 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -31.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -124.817223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.817223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.817223 (E_RNA) where: Base-Base interactions energy: -59.038 where: short stacking energy: -46.948 Base-Backbone interact. energy: -0.259 local terms energy: -65.521033 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -16.375 flat angles P-C4'-P energy: -4.130 tors. eta vs tors. theta energy: -2.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -179.530046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.530046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.530046 (E_RNA) where: Base-Base interactions energy: -103.944 where: short stacking energy: -52.720 Base-Backbone interact. energy: -1.895 local terms energy: -73.691515 where: bonds (distance) C4'-P energy: -16.903 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -19.951 flat angles P-C4'-P energy: -9.843 tors. eta vs tors. theta energy: -6.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -118.752777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.752777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.752777 (E_RNA) where: Base-Base interactions energy: -49.661 where: short stacking energy: -39.722 Base-Backbone interact. energy: -0.523 local terms energy: -68.568146 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -16.897 flat angles P-C4'-P energy: -8.138 tors. eta vs tors. theta energy: -5.721 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: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -393.822984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.822984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.822984 (E_RNA) where: Base-Base interactions energy: -268.310 where: short stacking energy: -121.452 Base-Backbone interact. energy: -0.655 local terms energy: -124.857269 where: bonds (distance) C4'-P energy: -17.945 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -19.794 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: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -382.620671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.620671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.620671 (E_RNA) where: Base-Base interactions energy: -257.792 where: short stacking energy: -113.892 Base-Backbone interact. energy: -0.179 local terms energy: -124.649747 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -33.306 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -377.634875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.634875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.634875 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -118.516 Base-Backbone interact. energy: -0.472 local terms energy: -112.855300 where: bonds (distance) C4'-P energy: -16.055 bonds (distance) P-C4' energy: -18.985 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -32.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -365.881819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.881819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.881819 (E_RNA) where: Base-Base interactions energy: -250.003 where: short stacking energy: -110.326 Base-Backbone interact. energy: -1.144 local terms energy: -114.734338 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -24.963 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -32.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -353.938385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.938385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.938385 (E_RNA) where: Base-Base interactions energy: -245.620 where: short stacking energy: -103.511 Base-Backbone interact. energy: -0.014 local terms energy: -108.305184 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -20.205 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -15.625 tors. eta vs tors. theta energy: -30.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -351.545922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.545922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.545922 (E_RNA) where: Base-Base interactions energy: -246.131 where: short stacking energy: -108.027 Base-Backbone interact. energy: -0.555 local terms energy: -104.859401 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -16.382 flat angles C4'-P-C4' energy: -22.229 flat angles P-C4'-P energy: -15.909 tors. eta vs tors. theta energy: -31.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -343.356939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.356939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.356939 (E_RNA) where: Base-Base interactions energy: -227.784 where: short stacking energy: -100.036 Base-Backbone interact. energy: -0.268 local terms energy: -115.304773 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -16.202 tors. eta vs tors. theta energy: -30.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -205.874493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.874493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.874493 (E_RNA) where: Base-Base interactions energy: -130.956 where: short stacking energy: -51.184 Base-Backbone interact. energy: -0.683 local terms energy: -74.235014 where: bonds (distance) C4'-P energy: -13.996 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -21.942 flat angles P-C4'-P energy: -12.743 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -110.737304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.737304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.737304 (E_RNA) where: Base-Base interactions energy: -48.910 where: short stacking energy: -30.609 Base-Backbone interact. energy: -0.186 local terms energy: -61.640909 where: bonds (distance) C4'-P energy: -19.812 bonds (distance) P-C4' energy: -18.614 flat angles C4'-P-C4' energy: -19.600 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: 3.934 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: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -105.922321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.922321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.922321 (E_RNA) where: Base-Base interactions energy: -33.466 where: short stacking energy: -29.568 Base-Backbone interact. energy: 0.020 local terms energy: -72.475710 where: bonds (distance) C4'-P energy: -16.468 bonds (distance) P-C4' energy: -21.501 flat angles C4'-P-C4' energy: -18.118 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -2.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -387.101489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.101489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.101489 (E_RNA) where: Base-Base interactions energy: -268.498 where: short stacking energy: -125.664 Base-Backbone interact. energy: -0.614 local terms energy: -117.989293 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -15.010 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -385.891058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.891058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.891058 (E_RNA) where: Base-Base interactions energy: -257.060 where: short stacking energy: -116.870 Base-Backbone interact. energy: -1.742 local terms energy: -127.088897 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -39.282 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: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -364.226559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.226559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.226559 (E_RNA) where: Base-Base interactions energy: -247.560 where: short stacking energy: -107.817 Base-Backbone interact. energy: -0.002 local terms energy: -116.664652 where: bonds (distance) C4'-P energy: -18.492 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -29.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -371.390069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.390069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.390069 (E_RNA) where: Base-Base interactions energy: -255.287 where: short stacking energy: -111.465 Base-Backbone interact. energy: -0.002 local terms energy: -116.101114 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -20.253 flat angles C4'-P-C4' energy: -23.198 flat angles P-C4'-P energy: -20.002 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -366.082148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.082148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.082148 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -109.546 Base-Backbone interact. energy: -0.040 local terms energy: -121.196807 where: bonds (distance) C4'-P energy: -23.134 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -356.353151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.353151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.353151 (E_RNA) where: Base-Base interactions energy: -242.432 where: short stacking energy: -106.418 Base-Backbone interact. energy: -0.835 local terms energy: -113.085383 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -16.137 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -32.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -330.286789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.286789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.286789 (E_RNA) where: Base-Base interactions energy: -227.313 where: short stacking energy: -93.759 Base-Backbone interact. energy: -0.169 local terms energy: -102.804628 where: bonds (distance) C4'-P energy: -16.455 bonds (distance) P-C4' energy: -19.704 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -32.127 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: 5 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -166.026278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.026278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.026278 (E_RNA) where: Base-Base interactions energy: -94.533 where: short stacking energy: -46.146 Base-Backbone interact. energy: -0.536 local terms energy: -70.957523 where: bonds (distance) C4'-P energy: -21.693 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -13.867 flat angles P-C4'-P energy: -10.998 tors. eta vs tors. theta energy: -1.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -130.765045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.765045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.765045 (E_RNA) where: Base-Base interactions energy: -53.247 where: short stacking energy: -41.525 Base-Backbone interact. energy: 0.204 local terms energy: -77.722267 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -3.715 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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -104.239241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.239241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.239241 (E_RNA) where: Base-Base interactions energy: -45.296 where: short stacking energy: -34.772 Base-Backbone interact. energy: -0.799 local terms energy: -58.143903 where: bonds (distance) C4'-P energy: -16.750 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -16.932 flat angles P-C4'-P energy: -1.390 tors. eta vs tors. theta energy: -0.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -397.934916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.934916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.934916 (E_RNA) where: Base-Base interactions energy: -276.256 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.001 local terms energy: -121.678176 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -21.248 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -388.895995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.895995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.895995 (E_RNA) where: Base-Base interactions energy: -264.751 where: short stacking energy: -119.561 Base-Backbone interact. energy: -0.312 local terms energy: -123.832414 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.551 flat angles P-C4'-P energy: -18.230 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: 3, replica: 9 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -375.897011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.897011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.897011 (E_RNA) where: Base-Base interactions energy: -257.862 where: short stacking energy: -111.554 Base-Backbone interact. energy: -0.123 local terms energy: -117.911981 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -26.757 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -362.423953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.423953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.423953 (E_RNA) where: Base-Base interactions energy: -252.988 where: short stacking energy: -109.809 Base-Backbone interact. energy: -0.782 local terms energy: -108.653546 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -24.612 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -368.763515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.763515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.763515 (E_RNA) where: Base-Base interactions energy: -254.070 where: short stacking energy: -111.439 Base-Backbone interact. energy: -0.861 local terms energy: -113.832453 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -17.624 flat angles C4'-P-C4' energy: -22.777 flat angles P-C4'-P energy: -17.972 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: 6, replica: 2 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -357.238621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.238621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.238621 (E_RNA) where: Base-Base interactions energy: -240.936 where: short stacking energy: -103.895 Base-Backbone interact. energy: -1.191 local terms energy: -115.112067 where: bonds (distance) C4'-P energy: -20.318 bonds (distance) P-C4' energy: -20.355 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -34.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -312.898455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.898455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.898455 (E_RNA) where: Base-Base interactions energy: -206.558 where: short stacking energy: -84.105 Base-Backbone interact. energy: -0.383 local terms energy: -105.958192 where: bonds (distance) C4'-P energy: -21.114 bonds (distance) P-C4' energy: -20.464 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -28.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -119.393157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.393157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.393157 (E_RNA) where: Base-Base interactions energy: -52.902 where: short stacking energy: -38.468 Base-Backbone interact. energy: -1.419 local terms energy: -65.071536 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -19.292 flat angles C4'-P-C4' energy: -14.764 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: 0.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -129.357413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.357413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.357413 (E_RNA) where: Base-Base interactions energy: -55.117 where: short stacking energy: -40.034 Base-Backbone interact. energy: -0.265 local terms energy: -73.975698 where: bonds (distance) C4'-P energy: -14.625 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -20.380 flat angles P-C4'-P energy: -10.956 tors. eta vs tors. theta energy: -5.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -140.808699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.808699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.808699 (E_RNA) where: Base-Base interactions energy: -59.248 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.032 local terms energy: -81.528927 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -24.669 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -8.128 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -395.881758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.881758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.881758 (E_RNA) where: Base-Base interactions energy: -267.753 where: short stacking energy: -120.960 Base-Backbone interact. energy: -1.777 local terms energy: -126.351546 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -21.472 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -39.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -395.649821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.649821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.649821 (E_RNA) where: Base-Base interactions energy: -270.828 where: short stacking energy: -122.498 Base-Backbone interact. energy: -0.004 local terms energy: -124.817604 where: bonds (distance) C4'-P energy: -21.739 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -20.245 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: 274 Temperature: 1.000000 Total energy: -374.448292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.448292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.448292 (E_RNA) where: Base-Base interactions energy: -254.847 where: short stacking energy: -114.866 Base-Backbone interact. energy: -0.016 local terms energy: -119.585387 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -34.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -369.489522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.489522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.489522 (E_RNA) where: Base-Base interactions energy: -256.249 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.003 local terms energy: -113.237487 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -15.802 flat angles C4'-P-C4' energy: -22.634 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -370.995072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.995072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.995072 (E_RNA) where: Base-Base interactions energy: -247.397 where: short stacking energy: -109.613 Base-Backbone interact. energy: -0.329 local terms energy: -123.268986 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.675 flat angles C4'-P-C4' energy: -22.054 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -33.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -332.230870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.230870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.230870 (E_RNA) where: Base-Base interactions energy: -224.251 where: short stacking energy: -96.031 Base-Backbone interact. energy: -0.757 local terms energy: -107.223259 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -22.706 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -304.890359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.890359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.890359 (E_RNA) where: Base-Base interactions energy: -203.427 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.062 local terms energy: -101.401296 where: bonds (distance) C4'-P energy: -21.113 bonds (distance) P-C4' energy: -23.066 flat angles C4'-P-C4' energy: -16.867 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -24.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -137.735654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.735654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.735654 (E_RNA) where: Base-Base interactions energy: -63.097 where: short stacking energy: -28.076 Base-Backbone interact. energy: -0.487 local terms energy: -74.151298 where: bonds (distance) C4'-P energy: -15.785 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -20.315 flat angles P-C4'-P energy: -14.831 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: 6 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -130.961619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.961619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.961619 (E_RNA) where: Base-Base interactions energy: -63.689 where: short stacking energy: -31.481 Base-Backbone interact. energy: 0.830 local terms energy: -68.102980 where: bonds (distance) C4'-P energy: -13.828 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -17.819 flat angles P-C4'-P energy: -12.829 tors. eta vs tors. theta energy: -1.960 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: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -136.124213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.124213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.124213 (E_RNA) where: Base-Base interactions energy: -64.528 where: short stacking energy: -40.502 Base-Backbone interact. energy: -0.183 local terms energy: -71.414070 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -23.017 flat angles C4'-P-C4' energy: -12.979 flat angles P-C4'-P energy: -11.673 tors. eta vs tors. theta energy: -2.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -399.701354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.701354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.701354 (E_RNA) where: Base-Base interactions energy: -266.083 where: short stacking energy: -123.241 Base-Backbone interact. energy: -0.009 local terms energy: -133.610047 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -19.539 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -375.546757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.546757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.546757 (E_RNA) where: Base-Base interactions energy: -254.069 where: short stacking energy: -114.080 Base-Backbone interact. energy: -1.188 local terms energy: -120.289729 where: bonds (distance) C4'-P energy: -22.752 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -26.120 flat angles P-C4'-P energy: -14.565 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -368.645955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.645955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.645955 (E_RNA) where: Base-Base interactions energy: -245.043 where: short stacking energy: -107.698 Base-Backbone interact. energy: -0.024 local terms energy: -123.578938 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -377.099647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.099647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.099647 (E_RNA) where: Base-Base interactions energy: -261.336 where: short stacking energy: -119.753 Base-Backbone interact. energy: -0.000 local terms energy: -115.763872 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -14.451 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: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -363.973315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.973315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.973315 (E_RNA) where: Base-Base interactions energy: -242.101 where: short stacking energy: -111.123 Base-Backbone interact. energy: -0.323 local terms energy: -121.549541 where: bonds (distance) C4'-P energy: -22.537 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -33.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -328.043941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.043941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.043941 (E_RNA) where: Base-Base interactions energy: -231.557 where: short stacking energy: -96.017 Base-Backbone interact. energy: -0.146 local terms energy: -96.340619 where: bonds (distance) C4'-P energy: -19.589 bonds (distance) P-C4' energy: -22.971 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -6.902 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -305.324739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.324739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.324739 (E_RNA) where: Base-Base interactions energy: -207.109 where: short stacking energy: -93.925 Base-Backbone interact. energy: 0.692 local terms energy: -98.907823 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -16.831 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -30.326 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: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -153.593264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.593264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.593264 (E_RNA) where: Base-Base interactions energy: -81.533 where: short stacking energy: -41.523 Base-Backbone interact. energy: -1.119 local terms energy: -70.940866 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -16.854 flat angles C4'-P-C4' energy: -21.036 flat angles P-C4'-P energy: -10.927 tors. eta vs tors. theta energy: -0.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -115.798963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.798963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.798963 (E_RNA) where: Base-Base interactions energy: -48.728 where: short stacking energy: -44.722 Base-Backbone interact. energy: 1.073 local terms energy: -68.144077 where: bonds (distance) C4'-P energy: -21.564 bonds (distance) P-C4' energy: -22.883 flat angles C4'-P-C4' energy: -8.270 flat angles P-C4'-P energy: -11.157 tors. eta vs tors. theta energy: -4.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -123.392950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.392950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.392950 (E_RNA) where: Base-Base interactions energy: -68.245 where: short stacking energy: -33.869 Base-Backbone interact. energy: -0.424 local terms energy: -54.724190 where: bonds (distance) C4'-P energy: -11.118 bonds (distance) P-C4' energy: -18.627 flat angles C4'-P-C4' energy: -11.869 flat angles P-C4'-P energy: -11.958 tors. eta vs tors. theta energy: -1.152 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: 10 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -392.963155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.963155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.963155 (E_RNA) where: Base-Base interactions energy: -266.258 where: short stacking energy: -120.507 Base-Backbone interact. energy: -0.459 local terms energy: -126.245733 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -22.187 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -38.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -387.422879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.422879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.422879 (E_RNA) where: Base-Base interactions energy: -260.813 where: short stacking energy: -122.808 Base-Backbone interact. energy: -0.001 local terms energy: -126.608777 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -19.673 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -36.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -373.514159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.514159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.514159 (E_RNA) where: Base-Base interactions energy: -260.586 where: short stacking energy: -119.841 Base-Backbone interact. energy: 0.127 local terms energy: -113.054650 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -15.704 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -32.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -363.906321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.906321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.906321 (E_RNA) where: Base-Base interactions energy: -248.497 where: short stacking energy: -107.728 Base-Backbone interact. energy: -0.011 local terms energy: -115.397693 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -17.821 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -18.644 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: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -364.180654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.180654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.180654 (E_RNA) where: Base-Base interactions energy: -251.849 where: short stacking energy: -110.822 Base-Backbone interact. energy: -0.138 local terms energy: -112.193094 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -34.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -323.897348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.897348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.897348 (E_RNA) where: Base-Base interactions energy: -218.017 where: short stacking energy: -86.768 Base-Backbone interact. energy: -0.058 local terms energy: -105.822725 where: bonds (distance) C4'-P energy: -21.848 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -19.970 flat angles P-C4'-P energy: -15.793 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: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -358.824581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.824581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.824581 (E_RNA) where: Base-Base interactions energy: -246.333 where: short stacking energy: -106.953 Base-Backbone interact. energy: -0.593 local terms energy: -111.898301 where: bonds (distance) C4'-P energy: -17.964 bonds (distance) P-C4' energy: -19.945 flat angles C4'-P-C4' energy: -23.683 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -32.585 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -116.293631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.293631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.293631 (E_RNA) where: Base-Base interactions energy: -42.722 where: short stacking energy: -31.640 Base-Backbone interact. energy: -0.087 local terms energy: -73.484220 where: bonds (distance) C4'-P energy: -20.642 bonds (distance) P-C4' energy: -18.817 flat angles C4'-P-C4' energy: -21.768 flat angles P-C4'-P energy: -12.699 tors. eta vs tors. theta energy: 0.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -160.717853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.717853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.717853 (E_RNA) where: Base-Base interactions energy: -85.507 where: short stacking energy: -43.753 Base-Backbone interact. energy: -0.341 local terms energy: -74.870183 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -14.322 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -9.199 tors. eta vs tors. theta energy: -6.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -108.047400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.047400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.047400 (E_RNA) where: Base-Base interactions energy: -45.040 where: short stacking energy: -20.740 Base-Backbone interact. energy: -1.273 local terms energy: -61.734700 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -21.992 flat angles C4'-P-C4' energy: -19.389 flat angles P-C4'-P energy: -9.745 tors. eta vs tors. theta energy: 6.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -399.593594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.593594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.593594 (E_RNA) where: Base-Base interactions energy: -272.863 where: short stacking energy: -123.693 Base-Backbone interact. energy: -0.315 local terms energy: -126.415462 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -22.793 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -36.499 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: 9 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -393.407722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.407722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.407722 (E_RNA) where: Base-Base interactions energy: -268.027 where: short stacking energy: -119.782 Base-Backbone interact. energy: 0.893 local terms energy: -126.273234 where: bonds (distance) C4'-P energy: -20.969 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -23.355 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -378.529282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.529282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.529282 (E_RNA) where: Base-Base interactions energy: -260.675 where: short stacking energy: -117.642 Base-Backbone interact. energy: -0.591 local terms energy: -117.262806 where: bonds (distance) C4'-P energy: -24.113 bonds (distance) P-C4' energy: -20.093 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -13.559 tors. eta vs tors. theta energy: -35.890 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -372.766127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.766127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.766127 (E_RNA) where: Base-Base interactions energy: -253.442 where: short stacking energy: -118.608 Base-Backbone interact. energy: -0.523 local terms energy: -118.801656 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -20.840 flat angles C4'-P-C4' energy: -25.198 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -30.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -354.920993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.920993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.920993 (E_RNA) where: Base-Base interactions energy: -246.865 where: short stacking energy: -107.070 Base-Backbone interact. energy: 1.129 local terms energy: -109.185041 where: bonds (distance) C4'-P energy: -15.069 bonds (distance) P-C4' energy: -18.705 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -16.643 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -357.811161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.811161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.811161 (E_RNA) where: Base-Base interactions energy: -245.074 where: short stacking energy: -110.708 Base-Backbone interact. energy: -0.290 local terms energy: -112.446530 where: bonds (distance) C4'-P energy: -20.223 bonds (distance) P-C4' energy: -16.888 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -301.675782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.675782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.675782 (E_RNA) where: Base-Base interactions energy: -192.514 where: short stacking energy: -83.591 Base-Backbone interact. energy: -0.434 local terms energy: -108.728404 where: bonds (distance) C4'-P energy: -17.903 bonds (distance) P-C4' energy: -21.716 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -18.066 tors. eta vs tors. theta energy: -23.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -184.250569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.250569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.250569 (E_RNA) where: Base-Base interactions energy: -100.689 where: short stacking energy: -65.656 Base-Backbone interact. energy: 3.863 local terms energy: -87.424046 where: bonds (distance) C4'-P energy: -15.822 bonds (distance) P-C4' energy: -25.656 flat angles C4'-P-C4' energy: -22.476 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -11.252 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: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -125.307229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.307229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.307229 (E_RNA) where: Base-Base interactions energy: -57.819 where: short stacking energy: -29.343 Base-Backbone interact. energy: 1.654 local terms energy: -69.142581 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: 2.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -107.477531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.477531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.477531 (E_RNA) where: Base-Base interactions energy: -36.263 where: short stacking energy: -28.226 Base-Backbone interact. energy: 0.029 local terms energy: -71.243298 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -9.981 tors. eta vs tors. theta energy: -2.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -397.695191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.695191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.695191 (E_RNA) where: Base-Base interactions energy: -273.914 where: short stacking energy: -119.470 Base-Backbone interact. energy: -0.005 local terms energy: -123.776372 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -22.503 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -35.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -397.712392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.712392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.712392 (E_RNA) where: Base-Base interactions energy: -270.007 where: short stacking energy: -124.796 Base-Backbone interact. energy: -0.042 local terms energy: -127.663378 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -38.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -366.560008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.560008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.560008 (E_RNA) where: Base-Base interactions energy: -250.241 where: short stacking energy: -103.631 Base-Backbone interact. energy: -1.040 local terms energy: -115.278990 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -29.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -379.700685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.700685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.700685 (E_RNA) where: Base-Base interactions energy: -265.883 where: short stacking energy: -117.875 Base-Backbone interact. energy: 0.232 local terms energy: -114.049657 where: bonds (distance) C4'-P energy: -13.549 bonds (distance) P-C4' energy: -23.497 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -361.453491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.453491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.453491 (E_RNA) where: Base-Base interactions energy: -243.219 where: short stacking energy: -106.763 Base-Backbone interact. energy: -0.109 local terms energy: -118.125684 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -23.574 flat angles P-C4'-P energy: -14.564 tors. eta vs tors. theta energy: -36.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -353.934095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.934095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.934095 (E_RNA) where: Base-Base interactions energy: -247.833 where: short stacking energy: -112.759 Base-Backbone interact. energy: -0.010 local terms energy: -106.090757 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -24.150 flat angles P-C4'-P energy: -12.631 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -301.274383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.274383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.274383 (E_RNA) where: Base-Base interactions energy: -201.944 where: short stacking energy: -92.809 Base-Backbone interact. energy: -0.003 local terms energy: -99.327316 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -9.152 tors. eta vs tors. theta energy: -25.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -118.605037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.605037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.605037 (E_RNA) where: Base-Base interactions energy: -49.194 where: short stacking energy: -44.947 Base-Backbone interact. energy: -0.371 local terms energy: -69.040000 where: bonds (distance) C4'-P energy: -19.947 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -21.430 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 2.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -115.389018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.389018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.389018 (E_RNA) where: Base-Base interactions energy: -47.504 where: short stacking energy: -40.437 Base-Backbone interact. energy: -0.336 local terms energy: -67.549077 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -20.750 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -4.317 tors. eta vs tors. theta energy: -0.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -100.539488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.539488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.539488 (E_RNA) where: Base-Base interactions energy: -35.734 where: short stacking energy: -21.831 Base-Backbone interact. energy: 1.051 local terms energy: -65.856516 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -22.563 flat angles C4'-P-C4' energy: -19.138 flat angles P-C4'-P energy: -6.888 tors. eta vs tors. theta energy: 6.146 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: 1, replica: 9 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -399.191454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.191454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.191454 (E_RNA) where: Base-Base interactions energy: -261.117 where: short stacking energy: -121.898 Base-Backbone interact. energy: -0.085 local terms energy: -137.989812 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -28.454 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.488 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: 2, replica: 10 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -381.076082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.076082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.076082 (E_RNA) where: Base-Base interactions energy: -267.680 where: short stacking energy: -117.174 Base-Backbone interact. energy: -0.001 local terms energy: -113.395506 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -19.463 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -31.728 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: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -386.063525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.063525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.063525 (E_RNA) where: Base-Base interactions energy: -272.419 where: short stacking energy: -116.019 Base-Backbone interact. energy: -0.042 local terms energy: -113.603193 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -17.967 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -21.012 tors. eta vs tors. theta energy: -31.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -380.156881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.156881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.156881 (E_RNA) where: Base-Base interactions energy: -253.997 where: short stacking energy: -121.646 Base-Backbone interact. energy: -0.017 local terms energy: -126.143251 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -23.548 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -16.469 tors. eta vs tors. theta energy: -39.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -364.465376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.465376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.465376 (E_RNA) where: Base-Base interactions energy: -250.173 where: short stacking energy: -114.825 Base-Backbone interact. energy: -0.011 local terms energy: -114.281277 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -18.800 flat angles C4'-P-C4' energy: -24.502 flat angles P-C4'-P energy: -15.645 tors. eta vs tors. theta energy: -35.417 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: 4 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -350.708563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.708563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.708563 (E_RNA) where: Base-Base interactions energy: -241.110 where: short stacking energy: -109.698 Base-Backbone interact. energy: -0.181 local terms energy: -109.417636 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -17.336 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -32.115 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: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -302.244531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.244531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.244531 (E_RNA) where: Base-Base interactions energy: -191.337 where: short stacking energy: -85.481 Base-Backbone interact. energy: -1.394 local terms energy: -109.513079 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -25.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -113.782311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.782311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.782311 (E_RNA) where: Base-Base interactions energy: -40.250 where: short stacking energy: -27.818 Base-Backbone interact. energy: 1.335 local terms energy: -74.866634 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -15.951 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: 1.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -114.403433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.403433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.403433 (E_RNA) where: Base-Base interactions energy: -38.182 where: short stacking energy: -18.834 Base-Backbone interact. energy: -0.347 local terms energy: -75.874351 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -15.173 flat angles P-C4'-P energy: -12.232 tors. eta vs tors. theta energy: -6.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -108.559557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.559557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.559557 (E_RNA) where: Base-Base interactions energy: -46.396 where: short stacking energy: -36.250 Base-Backbone interact. energy: -0.468 local terms energy: -61.695783 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -16.963 flat angles C4'-P-C4' energy: -14.336 flat angles P-C4'-P energy: -8.151 tors. eta vs tors. theta energy: -4.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -389.826563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.826563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.826563 (E_RNA) where: Base-Base interactions energy: -266.974 where: short stacking energy: -118.749 Base-Backbone interact. energy: -0.180 local terms energy: -122.672382 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -25.087 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -17.510 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: 2, replica: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -384.611738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.611738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.611738 (E_RNA) where: Base-Base interactions energy: -258.117 where: short stacking energy: -126.524 Base-Backbone interact. energy: -0.007 local terms energy: -126.487157 where: bonds (distance) C4'-P energy: -16.630 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -37.561 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: 8 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -392.103642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.103642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.103642 (E_RNA) where: Base-Base interactions energy: -274.126 where: short stacking energy: -116.316 Base-Backbone interact. energy: -0.384 local terms energy: -117.593369 where: bonds (distance) C4'-P energy: -20.512 bonds (distance) P-C4' energy: -18.569 flat angles C4'-P-C4' energy: -25.399 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -33.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -369.989735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.989735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.989735 (E_RNA) where: Base-Base interactions energy: -243.870 where: short stacking energy: -111.645 Base-Backbone interact. energy: -2.183 local terms energy: -123.936938 where: bonds (distance) C4'-P energy: -22.880 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -36.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -362.024932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.024932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.024932 (E_RNA) where: Base-Base interactions energy: -239.366 where: short stacking energy: -106.442 Base-Backbone interact. energy: -0.839 local terms energy: -121.819833 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: -34.962 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: 4 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -342.604887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.604887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.604887 (E_RNA) where: Base-Base interactions energy: -234.212 where: short stacking energy: -93.060 Base-Backbone interact. energy: -0.457 local terms energy: -107.936265 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -14.237 tors. eta vs tors. theta energy: -29.354 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: 2 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -312.315068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.315068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.315068 (E_RNA) where: Base-Base interactions energy: -204.309 where: short stacking energy: -90.528 Base-Backbone interact. energy: -0.007 local terms energy: -107.999799 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -18.231 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -27.943 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: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -135.184754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.184754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.184754 (E_RNA) where: Base-Base interactions energy: -68.993 where: short stacking energy: -29.827 Base-Backbone interact. energy: -0.717 local terms energy: -65.474971 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -14.990 flat angles P-C4'-P energy: -7.367 tors. eta vs tors. theta energy: -2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -112.559594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.559594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.559594 (E_RNA) where: Base-Base interactions energy: -43.545 where: short stacking energy: -28.082 Base-Backbone interact. energy: -0.268 local terms energy: -68.745881 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -12.866 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -0.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -107.792603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.792603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.792603 (E_RNA) where: Base-Base interactions energy: -34.797 where: short stacking energy: -24.388 Base-Backbone interact. energy: -1.810 local terms energy: -71.184886 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -6.687 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: 1, replica: 9 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -392.507753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.507753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.507753 (E_RNA) where: Base-Base interactions energy: -270.974 where: short stacking energy: -117.267 Base-Backbone interact. energy: -0.507 local terms energy: -121.027428 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -13.996 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -385.838011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.838011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.838011 (E_RNA) where: Base-Base interactions energy: -269.194 where: short stacking energy: -114.651 Base-Backbone interact. energy: -0.482 local terms energy: -116.161558 where: bonds (distance) C4'-P energy: -19.617 bonds (distance) P-C4' energy: -23.635 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -382.393237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.393237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.393237 (E_RNA) where: Base-Base interactions energy: -258.735 where: short stacking energy: -118.547 Base-Backbone interact. energy: -0.002 local terms energy: -123.656649 where: bonds (distance) C4'-P energy: -20.325 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -17.126 tors. eta vs tors. theta energy: -37.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -368.450404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.450404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.450404 (E_RNA) where: Base-Base interactions energy: -251.781 where: short stacking energy: -109.865 Base-Backbone interact. energy: -0.270 local terms energy: -116.399805 where: bonds (distance) C4'-P energy: -16.648 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -24.927 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -35.892 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -365.059084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.059084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.059084 (E_RNA) where: Base-Base interactions energy: -248.754 where: short stacking energy: -109.997 Base-Backbone interact. energy: 1.931 local terms energy: -118.236946 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -20.728 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -16.593 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: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -349.865626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.865626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.865626 (E_RNA) where: Base-Base interactions energy: -239.082 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.048 local terms energy: -110.735191 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -27.403 flat angles P-C4'-P energy: -11.979 tors. eta vs tors. theta energy: -30.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -320.587791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.587791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.587791 (E_RNA) where: Base-Base interactions energy: -215.194 where: short stacking energy: -91.794 Base-Backbone interact. energy: -0.418 local terms energy: -104.975830 where: bonds (distance) C4'-P energy: -18.275 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -20.546 flat angles P-C4'-P energy: -16.242 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -118.336100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.336100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.336100 (E_RNA) where: Base-Base interactions energy: -44.873 where: short stacking energy: -31.324 Base-Backbone interact. energy: -0.486 local terms energy: -72.977512 where: bonds (distance) C4'-P energy: -18.304 bonds (distance) P-C4' energy: -20.287 flat angles C4'-P-C4' energy: -18.049 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -2.109 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: 6 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -107.996278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.996278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.996278 (E_RNA) where: Base-Base interactions energy: -43.623 where: short stacking energy: -31.800 Base-Backbone interact. energy: -0.831 local terms energy: -63.542558 where: bonds (distance) C4'-P energy: -11.683 bonds (distance) P-C4' energy: -26.256 flat angles C4'-P-C4' energy: -18.563 flat angles P-C4'-P energy: -8.782 tors. eta vs tors. theta energy: 1.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -104.832897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.832897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.832897 (E_RNA) where: Base-Base interactions energy: -37.310 where: short stacking energy: -35.345 Base-Backbone interact. energy: -0.297 local terms energy: -67.225732 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -19.647 flat angles C4'-P-C4' energy: -19.232 flat angles P-C4'-P energy: -9.186 tors. eta vs tors. theta energy: 3.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -395.529781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.529781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.529781 (E_RNA) where: Base-Base interactions energy: -267.030 where: short stacking energy: -126.885 Base-Backbone interact. energy: -0.014 local terms energy: -128.486564 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -39.130 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -374.729405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.729405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.729405 (E_RNA) where: Base-Base interactions energy: -245.235 where: short stacking energy: -106.971 Base-Backbone interact. energy: 0.052 local terms energy: -129.545715 where: bonds (distance) C4'-P energy: -26.415 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -385.357970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.357970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.357970 (E_RNA) where: Base-Base interactions energy: -272.463 where: short stacking energy: -111.367 Base-Backbone interact. energy: -0.374 local terms energy: -112.520974 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -19.687 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -33.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -356.981592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.981592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.981592 (E_RNA) where: Base-Base interactions energy: -242.311 where: short stacking energy: -103.097 Base-Backbone interact. energy: -0.046 local terms energy: -114.624922 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -16.213 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: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -372.296782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.296782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.296782 (E_RNA) where: Base-Base interactions energy: -256.092 where: short stacking energy: -112.745 Base-Backbone interact. energy: -0.280 local terms energy: -115.924510 where: bonds (distance) C4'-P energy: -15.384 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -17.571 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -359.623603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.623603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.623603 (E_RNA) where: Base-Base interactions energy: -240.972 where: short stacking energy: -104.688 Base-Backbone interact. energy: -0.019 local terms energy: -118.632268 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -25.857 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -356.347608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.347608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.347608 (E_RNA) where: Base-Base interactions energy: -245.053 where: short stacking energy: -99.425 Base-Backbone interact. energy: -0.009 local terms energy: -111.285816 where: bonds (distance) C4'-P energy: -17.437 bonds (distance) P-C4' energy: -15.766 flat angles C4'-P-C4' energy: -21.778 flat angles P-C4'-P energy: -20.707 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: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -125.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.279295 (E_RNA) where: Base-Base interactions energy: -57.419 where: short stacking energy: -42.888 Base-Backbone interact. energy: 0.160 local terms energy: -68.019728 where: bonds (distance) C4'-P energy: -12.878 bonds (distance) P-C4' energy: -17.263 flat angles C4'-P-C4' energy: -16.312 flat angles P-C4'-P energy: -14.685 tors. eta vs tors. theta energy: -6.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -109.376933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.376933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.376933 (E_RNA) where: Base-Base interactions energy: -28.686 where: short stacking energy: -25.608 Base-Backbone interact. energy: -1.258 local terms energy: -79.432648 where: bonds (distance) C4'-P energy: -20.517 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -14.618 flat angles P-C4'-P energy: -18.389 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -110.972631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.972631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.972631 (E_RNA) where: Base-Base interactions energy: -39.353 where: short stacking energy: -39.353 Base-Backbone interact. energy: 0.014 local terms energy: -71.633104 where: bonds (distance) C4'-P energy: -23.686 bonds (distance) P-C4' energy: -14.318 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -4.414 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: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -388.506934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.506934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506934 (E_RNA) where: Base-Base interactions energy: -266.749 where: short stacking energy: -129.144 Base-Backbone interact. energy: -0.218 local terms energy: -121.539395 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -37.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -387.313262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.313262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.313262 (E_RNA) where: Base-Base interactions energy: -265.881 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.031 local terms energy: -121.401295 where: bonds (distance) C4'-P energy: -19.428 bonds (distance) P-C4' energy: -23.069 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -35.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -381.077979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.077979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.077979 (E_RNA) where: Base-Base interactions energy: -261.860 where: short stacking energy: -120.462 Base-Backbone interact. energy: -0.042 local terms energy: -119.175209 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -14.989 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: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -377.086433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086433 (E_RNA) where: Base-Base interactions energy: -249.552 where: short stacking energy: -104.998 Base-Backbone interact. energy: -0.169 local terms energy: -127.366165 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -342.624310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.624310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.624310 (E_RNA) where: Base-Base interactions energy: -233.135 where: short stacking energy: -97.392 Base-Backbone interact. energy: -0.410 local terms energy: -109.079263 where: bonds (distance) C4'-P energy: -21.489 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -24.960 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: 6, replica: 2 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -349.356541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.356541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.356541 (E_RNA) where: Base-Base interactions energy: -237.856 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.083 local terms energy: -111.417820 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -20.894 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -34.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -360.079717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.079717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.079717 (E_RNA) where: Base-Base interactions energy: -253.983 where: short stacking energy: -119.877 Base-Backbone interact. energy: 0.589 local terms energy: -106.685453 where: bonds (distance) C4'-P energy: -17.627 bonds (distance) P-C4' energy: -16.039 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -14.763 tors. eta vs tors. theta energy: -34.924 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: 8, replica: 6 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -126.788039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.788039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.788039 (E_RNA) where: Base-Base interactions energy: -51.937 where: short stacking energy: -45.028 Base-Backbone interact. energy: -0.288 local terms energy: -74.562805 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -11.601 flat angles P-C4'-P energy: -8.223 tors. eta vs tors. theta energy: -14.433 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -119.426134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.426134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.426134 (E_RNA) where: Base-Base interactions energy: -59.465 where: short stacking energy: -39.543 Base-Backbone interact. energy: 0.475 local terms energy: -60.436274 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -12.720 flat angles C4'-P-C4' energy: -13.913 flat angles P-C4'-P energy: -8.762 tors. eta vs tors. theta energy: -2.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -105.029639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.029639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.029639 (E_RNA) where: Base-Base interactions energy: -43.147 where: short stacking energy: -36.682 Base-Backbone interact. energy: -0.176 local terms energy: -61.705953 where: bonds (distance) C4'-P energy: -8.234 bonds (distance) P-C4' energy: -21.911 flat angles C4'-P-C4' energy: -17.062 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -0.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -393.623887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.623887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.623887 (E_RNA) where: Base-Base interactions energy: -265.494 where: short stacking energy: -119.336 Base-Backbone interact. energy: -0.489 local terms energy: -127.640846 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -37.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -390.331041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.331041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.331041 (E_RNA) where: Base-Base interactions energy: -265.705 where: short stacking energy: -119.851 Base-Backbone interact. energy: -0.100 local terms energy: -124.526080 where: bonds (distance) C4'-P energy: -22.563 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -14.945 tors. eta vs tors. theta energy: -37.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -382.014320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.014320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.014320 (E_RNA) where: Base-Base interactions energy: -265.143 where: short stacking energy: -124.886 Base-Backbone interact. energy: -0.010 local terms energy: -116.861077 where: bonds (distance) C4'-P energy: -15.169 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -28.312 flat angles P-C4'-P energy: -17.465 tors. eta vs tors. theta energy: -34.769 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: 284 Temperature: 1.050000 Total energy: -379.881270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.881270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.881270 (E_RNA) where: Base-Base interactions energy: -257.837 where: short stacking energy: -115.836 Base-Backbone interact. energy: -0.011 local terms energy: -122.032812 where: bonds (distance) C4'-P energy: -20.561 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -36.578 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: 2 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -355.094212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.094212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.094212 (E_RNA) where: Base-Base interactions energy: -236.115 where: short stacking energy: -107.422 Base-Backbone interact. energy: -0.533 local terms energy: -118.446236 where: bonds (distance) C4'-P energy: -24.440 bonds (distance) P-C4' energy: -18.082 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -32.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -359.248156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.248156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.248156 (E_RNA) where: Base-Base interactions energy: -246.146 where: short stacking energy: -106.447 Base-Backbone interact. energy: -0.741 local terms energy: -112.361180 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -16.078 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -32.867 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: 4 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -340.208990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.208990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.208990 (E_RNA) where: Base-Base interactions energy: -226.378 where: short stacking energy: -103.999 Base-Backbone interact. energy: -0.642 local terms energy: -113.188751 where: bonds (distance) C4'-P energy: -20.259 bonds (distance) P-C4' energy: -23.278 flat angles C4'-P-C4' energy: -17.356 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -32.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -125.435471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.435471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.435471 (E_RNA) where: Base-Base interactions energy: -59.377 where: short stacking energy: -40.492 Base-Backbone interact. energy: -0.131 local terms energy: -65.928319 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -12.590 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: 3.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -129.561166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.561166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.561166 (E_RNA) where: Base-Base interactions energy: -57.351 where: short stacking energy: -44.898 Base-Backbone interact. energy: -0.169 local terms energy: -72.041480 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -21.312 flat angles P-C4'-P energy: -10.183 tors. eta vs tors. theta energy: -5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -102.178265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.178265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.178265 (E_RNA) where: Base-Base interactions energy: -37.015 where: short stacking energy: -33.739 Base-Backbone interact. energy: -0.394 local terms energy: -64.768929 where: bonds (distance) C4'-P energy: -13.022 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -19.527 flat angles P-C4'-P energy: -11.489 tors. eta vs tors. theta energy: -2.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -399.517074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.517074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.517074 (E_RNA) where: Base-Base interactions energy: -269.150 where: short stacking energy: -125.862 Base-Backbone interact. energy: -0.028 local terms energy: -130.339145 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -38.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -385.162142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.162142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.162142 (E_RNA) where: Base-Base interactions energy: -263.600 where: short stacking energy: -118.357 Base-Backbone interact. energy: -0.002 local terms energy: -121.560166 where: bonds (distance) C4'-P energy: -21.105 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -16.066 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: 3, replica: 8 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -380.541514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.541514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.541514 (E_RNA) where: Base-Base interactions energy: -258.409 where: short stacking energy: -113.874 Base-Backbone interact. energy: -0.437 local terms energy: -121.695686 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -20.461 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -374.621224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.621224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621224 (E_RNA) where: Base-Base interactions energy: -262.975 where: short stacking energy: -123.115 Base-Backbone interact. energy: -0.620 local terms energy: -111.025856 where: bonds (distance) C4'-P energy: -17.226 bonds (distance) P-C4' energy: -12.665 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.916 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: 5, replica: 2 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -366.515229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.515229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.515229 (E_RNA) where: Base-Base interactions energy: -251.938 where: short stacking energy: -102.641 Base-Backbone interact. energy: -0.085 local terms energy: -114.492197 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: -32.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -325.825691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.825691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.825691 (E_RNA) where: Base-Base interactions energy: -210.487 where: short stacking energy: -98.743 Base-Backbone interact. energy: -0.384 local terms energy: -114.954738 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -14.963 tors. eta vs tors. theta energy: -28.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -299.737279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.737279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.737279 (E_RNA) where: Base-Base interactions energy: -204.070 where: short stacking energy: -81.485 Base-Backbone interact. energy: -0.050 local terms energy: -95.617873 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -17.309 flat angles P-C4'-P energy: -11.281 tors. eta vs tors. theta energy: -20.603 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: 5 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -118.832480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.832480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.832480 (E_RNA) where: Base-Base interactions energy: -35.992 where: short stacking energy: -33.954 Base-Backbone interact. energy: -0.033 local terms energy: -82.806861 where: bonds (distance) C4'-P energy: -18.424 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -11.177 tors. eta vs tors. theta energy: -9.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -107.503760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.503760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.503760 (E_RNA) where: Base-Base interactions energy: -32.772 where: short stacking energy: -21.471 Base-Backbone interact. energy: 0.425 local terms energy: -75.156721 where: bonds (distance) C4'-P energy: -18.040 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -1.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -105.619000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.619000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.619000 (E_RNA) where: Base-Base interactions energy: -40.038 where: short stacking energy: -38.112 Base-Backbone interact. energy: -0.030 local terms energy: -65.550268 where: bonds (distance) C4'-P energy: -15.421 bonds (distance) P-C4' energy: -18.184 flat angles C4'-P-C4' energy: -13.281 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -4.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -388.651818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.651818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.651818 (E_RNA) where: Base-Base interactions energy: -265.384 where: short stacking energy: -111.406 Base-Backbone interact. energy: -0.072 local terms energy: -123.195882 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -28.038 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: -32.575 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: 9 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -385.274340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.274340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.274340 (E_RNA) where: Base-Base interactions energy: -259.110 where: short stacking energy: -111.186 Base-Backbone interact. energy: -0.353 local terms energy: -125.810438 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -36.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -380.444773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.444773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.444773 (E_RNA) where: Base-Base interactions energy: -252.883 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.574 local terms energy: -126.986810 where: bonds (distance) C4'-P energy: -19.605 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -22.798 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -364.037597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.037597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.037597 (E_RNA) where: Base-Base interactions energy: -245.372 where: short stacking energy: -101.168 Base-Backbone interact. energy: -0.453 local terms energy: -118.213244 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -343.711131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.711131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.711131 (E_RNA) where: Base-Base interactions energy: -217.768 where: short stacking energy: -98.317 Base-Backbone interact. energy: -0.133 local terms energy: -125.810301 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.450 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: 6, replica: 2 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -366.919420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.919420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.919420 (E_RNA) where: Base-Base interactions energy: -251.895 where: short stacking energy: -120.154 Base-Backbone interact. energy: -0.033 local terms energy: -114.990974 where: bonds (distance) C4'-P energy: -17.032 bonds (distance) P-C4' energy: -20.921 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -19.885 tors. eta vs tors. theta energy: -33.374 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: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -318.719665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.719665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.719665 (E_RNA) where: Base-Base interactions energy: -221.139 where: short stacking energy: -91.478 Base-Backbone interact. energy: -0.862 local terms energy: -96.718291 where: bonds (distance) C4'-P energy: -20.455 bonds (distance) P-C4' energy: -17.746 flat angles C4'-P-C4' energy: -17.194 flat angles P-C4'-P energy: -13.919 tors. eta vs tors. theta energy: -27.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -115.722314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.722314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.722314 (E_RNA) where: Base-Base interactions energy: -40.733 where: short stacking energy: -40.733 Base-Backbone interact. energy: 0.969 local terms energy: -75.957835 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -15.875 flat angles C4'-P-C4' energy: -15.353 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -5.843 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: 6 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -113.745403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.745403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.745403 (E_RNA) where: Base-Base interactions energy: -48.822 where: short stacking energy: -38.122 Base-Backbone interact. energy: -0.354 local terms energy: -64.569747 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -19.171 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -2.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -112.496719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.496719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.496719 (E_RNA) where: Base-Base interactions energy: -41.656 where: short stacking energy: -37.223 Base-Backbone interact. energy: -0.233 local terms energy: -70.607624 where: bonds (distance) C4'-P energy: -14.405 bonds (distance) P-C4' energy: -23.213 flat angles C4'-P-C4' energy: -21.645 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: 1.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -387.643299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.643299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.643299 (E_RNA) where: Base-Base interactions energy: -260.496 where: short stacking energy: -119.213 Base-Backbone interact. energy: -0.329 local terms energy: -126.817390 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -37.298 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: 287 Temperature: 0.950000 Total energy: -398.760539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.760539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.760539 (E_RNA) where: Base-Base interactions energy: -264.349 where: short stacking energy: -117.233 Base-Backbone interact. energy: -0.001 local terms energy: -134.409824 where: bonds (distance) C4'-P energy: -24.659 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -28.369 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -38.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -382.264118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.264118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.264118 (E_RNA) where: Base-Base interactions energy: -262.721 where: short stacking energy: -114.923 Base-Backbone interact. energy: 1.663 local terms energy: -121.205624 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -25.103 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -371.885683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.885683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.885683 (E_RNA) where: Base-Base interactions energy: -252.191 where: short stacking energy: -112.527 Base-Backbone interact. energy: -0.310 local terms energy: -119.384925 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -22.047 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -18.290 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: 5, replica: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -351.564502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.564502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.564502 (E_RNA) where: Base-Base interactions energy: -241.176 where: short stacking energy: -101.000 Base-Backbone interact. energy: -0.255 local terms energy: -110.133987 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -21.521 flat angles C4'-P-C4' energy: -20.905 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -32.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -343.019814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.019814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.019814 (E_RNA) where: Base-Base interactions energy: -236.041 where: short stacking energy: -107.455 Base-Backbone interact. energy: -0.077 local terms energy: -106.902021 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -24.310 flat angles P-C4'-P energy: -16.340 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -301.044075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.044075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.044075 (E_RNA) where: Base-Base interactions energy: -206.984 where: short stacking energy: -83.757 Base-Backbone interact. energy: -0.171 local terms energy: -93.889186 where: bonds (distance) C4'-P energy: -18.611 bonds (distance) P-C4' energy: -17.669 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -18.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -124.281662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.281662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281662 (E_RNA) where: Base-Base interactions energy: -52.475 where: short stacking energy: -31.519 Base-Backbone interact. energy: -0.686 local terms energy: -71.120334 where: bonds (distance) C4'-P energy: -17.647 bonds (distance) P-C4' energy: -22.858 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -13.867 tors. eta vs tors. theta energy: 3.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -113.241055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.241055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.241055 (E_RNA) where: Base-Base interactions energy: -39.968 where: short stacking energy: -31.189 Base-Backbone interact. energy: -0.729 local terms energy: -72.543970 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -19.092 flat angles P-C4'-P energy: -8.239 tors. eta vs tors. theta energy: 1.066 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -122.349898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.349898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.349898 (E_RNA) where: Base-Base interactions energy: -54.322 where: short stacking energy: -39.125 Base-Backbone interact. energy: -0.107 local terms energy: -67.920728 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -11.803 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: 1.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -392.790953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.790953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790953 (E_RNA) where: Base-Base interactions energy: -261.891 where: short stacking energy: -117.757 Base-Backbone interact. energy: -0.217 local terms energy: -130.682938 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -25.384 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -36.431 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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -387.853538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.853538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.853538 (E_RNA) where: Base-Base interactions energy: -270.095 where: short stacking energy: -127.262 Base-Backbone interact. energy: 3.211 local terms energy: -120.970154 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -19.125 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -34.505 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: 8 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -379.719964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.719964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719964 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -116.443 Base-Backbone interact. energy: -0.725 local terms energy: -116.745492 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -31.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -368.054004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.054004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.054004 (E_RNA) where: Base-Base interactions energy: -254.362 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.246 local terms energy: -113.445388 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -13.539 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -36.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -364.414176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.414176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.414176 (E_RNA) where: Base-Base interactions energy: -253.414 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.033 local terms energy: -110.967072 where: bonds (distance) C4'-P energy: -16.384 bonds (distance) P-C4' energy: -18.478 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -15.634 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -365.459996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.459996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.459996 (E_RNA) where: Base-Base interactions energy: -238.296 where: short stacking energy: -106.311 Base-Backbone interact. energy: -0.557 local terms energy: -126.607411 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -21.690 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -35.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -301.586922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.586922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.586922 (E_RNA) where: Base-Base interactions energy: -201.191 where: short stacking energy: -88.307 Base-Backbone interact. energy: -0.364 local terms energy: -100.031907 where: bonds (distance) C4'-P energy: -16.149 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -22.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -151.889763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.889763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.889763 (E_RNA) where: Base-Base interactions energy: -65.784 where: short stacking energy: -48.722 Base-Backbone interact. energy: -0.037 local terms energy: -86.068351 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -17.575 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -8.891 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: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -110.136531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.136531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.136531 (E_RNA) where: Base-Base interactions energy: -37.067 where: short stacking energy: -33.513 Base-Backbone interact. energy: 0.653 local terms energy: -73.722782 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -17.959 flat angles P-C4'-P energy: -9.821 tors. eta vs tors. theta energy: 0.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -100.548217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.548217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.548217 (E_RNA) where: Base-Base interactions energy: -30.472 where: short stacking energy: -30.472 Base-Backbone interact. energy: -0.462 local terms energy: -69.614380 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -17.418 flat angles P-C4'-P energy: -8.942 tors. eta vs tors. theta energy: -2.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -385.142491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.142491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.142491 (E_RNA) where: Base-Base interactions energy: -256.203 where: short stacking energy: -112.761 Base-Backbone interact. energy: -0.594 local terms energy: -128.345002 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -25.160 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -36.702 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: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -380.233904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.233904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.233904 (E_RNA) where: Base-Base interactions energy: -254.853 where: short stacking energy: -108.475 Base-Backbone interact. energy: -0.381 local terms energy: -125.000027 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -383.530115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.530115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.530115 (E_RNA) where: Base-Base interactions energy: -261.241 where: short stacking energy: -116.761 Base-Backbone interact. energy: -0.592 local terms energy: -121.697225 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.042 tors. eta vs tors. theta energy: -34.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -371.460721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.460721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.460721 (E_RNA) where: Base-Base interactions energy: -256.810 where: short stacking energy: -119.743 Base-Backbone interact. energy: -0.015 local terms energy: -114.635663 where: bonds (distance) C4'-P energy: -18.097 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -359.408038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.408038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.408038 (E_RNA) where: Base-Base interactions energy: -243.306 where: short stacking energy: -107.648 Base-Backbone interact. energy: -0.313 local terms energy: -115.789180 where: bonds (distance) C4'-P energy: -13.197 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -26.466 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -32.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -358.932563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.932563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.932563 (E_RNA) where: Base-Base interactions energy: -242.455 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.692 local terms energy: -115.785226 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -16.145 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -300.391968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.391968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.391968 (E_RNA) where: Base-Base interactions energy: -202.959 where: short stacking energy: -91.924 Base-Backbone interact. energy: -0.602 local terms energy: -96.831684 where: bonds (distance) C4'-P energy: -15.204 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -24.770 flat angles P-C4'-P energy: -12.784 tors. eta vs tors. theta energy: -22.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -121.041036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.041036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.041036 (E_RNA) where: Base-Base interactions energy: -55.388 where: short stacking energy: -43.118 Base-Backbone interact. energy: -0.281 local terms energy: -65.372900 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -11.675 flat angles C4'-P-C4' energy: -18.258 flat angles P-C4'-P energy: -10.473 tors. eta vs tors. theta energy: -4.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -119.215905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.215905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.215905 (E_RNA) where: Base-Base interactions energy: -38.531 where: short stacking energy: -38.531 Base-Backbone interact. energy: -0.959 local terms energy: -79.726096 where: bonds (distance) C4'-P energy: -20.306 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -19.802 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -4.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -102.443806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.443806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.443806 (E_RNA) where: Base-Base interactions energy: -51.818 where: short stacking energy: -28.446 Base-Backbone interact. energy: -0.585 local terms energy: -50.040507 where: bonds (distance) C4'-P energy: -18.365 bonds (distance) P-C4' energy: -16.741 flat angles C4'-P-C4' energy: -13.173 flat angles P-C4'-P energy: -6.541 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: 1, replica: 7 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -404.358505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.358505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.358505 (E_RNA) where: Base-Base interactions energy: -271.721 where: short stacking energy: -120.035 Base-Backbone interact. energy: -0.846 local terms energy: -131.791355 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -387.780462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.780462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.780462 (E_RNA) where: Base-Base interactions energy: -272.931 where: short stacking energy: -116.781 Base-Backbone interact. energy: 0.156 local terms energy: -115.005318 where: bonds (distance) C4'-P energy: -14.550 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -22.781 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -33.628 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: 10 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -385.963096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.963096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.963096 (E_RNA) where: Base-Base interactions energy: -256.664 where: short stacking energy: -121.048 Base-Backbone interact. energy: 1.237 local terms energy: -130.536075 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -26.864 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -38.027 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: 4, replica: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -373.115037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.115037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.115037 (E_RNA) where: Base-Base interactions energy: -258.056 where: short stacking energy: -115.452 Base-Backbone interact. energy: -0.009 local terms energy: -115.050580 where: bonds (distance) C4'-P energy: -19.081 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -22.861 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -32.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -374.196374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.196374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.196374 (E_RNA) where: Base-Base interactions energy: -255.125 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.477 local terms energy: -118.594575 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -17.559 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -353.233810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.233810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.233810 (E_RNA) where: Base-Base interactions energy: -249.594 where: short stacking energy: -102.788 Base-Backbone interact. energy: -0.283 local terms energy: -103.357058 where: bonds (distance) C4'-P energy: -16.289 bonds (distance) P-C4' energy: -17.979 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -16.664 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: 7, replica: 4 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -286.670990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.670990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.670990 (E_RNA) where: Base-Base interactions energy: -185.445 where: short stacking energy: -84.181 Base-Backbone interact. energy: -1.045 local terms energy: -100.180926 where: bonds (distance) C4'-P energy: -17.001 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -23.533 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -23.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -117.764976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.764976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.764976 (E_RNA) where: Base-Base interactions energy: -51.428 where: short stacking energy: -38.624 Base-Backbone interact. energy: -0.060 local terms energy: -66.277144 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -15.657 flat angles P-C4'-P energy: -6.804 tors. eta vs tors. theta energy: -2.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -113.000061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.000061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.000061 (E_RNA) where: Base-Base interactions energy: -46.708 where: short stacking energy: -39.605 Base-Backbone interact. energy: -0.513 local terms energy: -65.779230 where: bonds (distance) C4'-P energy: -17.921 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -16.415 flat angles P-C4'-P energy: -4.292 tors. eta vs tors. theta energy: -3.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -108.273539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.273539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.273539 (E_RNA) where: Base-Base interactions energy: -29.174 where: short stacking energy: -27.072 Base-Backbone interact. energy: -0.427 local terms energy: -78.672404 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.754 flat angles C4'-P-C4' energy: -16.435 flat angles P-C4'-P energy: -16.025 tors. eta vs tors. theta energy: -2.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -389.688240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.688240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.688240 (E_RNA) where: Base-Base interactions energy: -258.525 where: short stacking energy: -119.118 Base-Backbone interact. energy: -0.081 local terms energy: -131.082437 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -22.541 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -36.273 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: 10 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -383.193755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.193755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.193755 (E_RNA) where: Base-Base interactions energy: -260.110 where: short stacking energy: -110.880 Base-Backbone interact. energy: -0.005 local terms energy: -123.079312 where: bonds (distance) C4'-P energy: -22.772 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -386.228846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.228846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.228846 (E_RNA) where: Base-Base interactions energy: -262.890 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.176 local terms energy: -123.162653 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -19.994 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -375.322792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.322792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.322792 (E_RNA) where: Base-Base interactions energy: -255.265 where: short stacking energy: -111.068 Base-Backbone interact. energy: -0.157 local terms energy: -119.900669 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -16.674 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -347.942938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.942938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.942938 (E_RNA) where: Base-Base interactions energy: -230.795 where: short stacking energy: -100.589 Base-Backbone interact. energy: -0.047 local terms energy: -117.101433 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -17.769 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -21.903 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: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -316.831297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.831297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.831297 (E_RNA) where: Base-Base interactions energy: -207.653 where: short stacking energy: -102.008 Base-Backbone interact. energy: -0.172 local terms energy: -109.006522 where: bonds (distance) C4'-P energy: -16.475 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -21.761 flat angles P-C4'-P energy: -16.314 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: 4 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -354.605457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.605457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.605457 (E_RNA) where: Base-Base interactions energy: -243.436 where: short stacking energy: -107.675 Base-Backbone interact. energy: -0.058 local terms energy: -111.111611 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -19.119 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -14.357 tors. eta vs tors. theta energy: -33.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -121.261873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.261873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.261873 (E_RNA) where: Base-Base interactions energy: -49.739 where: short stacking energy: -44.680 Base-Backbone interact. energy: -0.391 local terms energy: -71.131557 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -15.835 flat angles P-C4'-P energy: -10.225 tors. eta vs tors. theta energy: -6.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -112.859097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.859097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.859097 (E_RNA) where: Base-Base interactions energy: -43.569 where: short stacking energy: -33.541 Base-Backbone interact. energy: 0.531 local terms energy: -69.820705 where: bonds (distance) C4'-P energy: -13.957 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -22.392 flat angles P-C4'-P energy: -5.558 tors. eta vs tors. theta energy: -7.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -120.129727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.129727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.129727 (E_RNA) where: Base-Base interactions energy: -51.380 where: short stacking energy: -38.125 Base-Backbone interact. energy: 0.238 local terms energy: -68.987761 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -17.139 flat angles C4'-P-C4' energy: -16.989 flat angles P-C4'-P energy: -16.689 tors. eta vs tors. theta energy: 1.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -388.239549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.239549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.239549 (E_RNA) where: Base-Base interactions energy: -260.764 where: short stacking energy: -113.295 Base-Backbone interact. energy: -0.673 local terms energy: -126.802339 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -36.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -385.303143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.303143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.303143 (E_RNA) where: Base-Base interactions energy: -261.623 where: short stacking energy: -111.492 Base-Backbone interact. energy: -0.330 local terms energy: -123.350079 where: bonds (distance) C4'-P energy: -21.279 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -375.088701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.088701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.088701 (E_RNA) where: Base-Base interactions energy: -258.384 where: short stacking energy: -114.054 Base-Backbone interact. energy: -0.069 local terms energy: -116.635148 where: bonds (distance) C4'-P energy: -19.147 bonds (distance) P-C4' energy: -19.090 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -37.673 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: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -374.310553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.310553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.310553 (E_RNA) where: Base-Base interactions energy: -243.649 where: short stacking energy: -119.037 Base-Backbone interact. energy: -0.016 local terms energy: -130.645341 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -22.548 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: 5, replica: 9 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -323.295417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.295417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.295417 (E_RNA) where: Base-Base interactions energy: -217.791 where: short stacking energy: -86.736 Base-Backbone interact. energy: -0.157 local terms energy: -105.346945 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -23.698 flat angles P-C4'-P energy: -12.080 tors. eta vs tors. theta energy: -29.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -305.998190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.998190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.998190 (E_RNA) where: Base-Base interactions energy: -201.041 where: short stacking energy: -87.383 Base-Backbone interact. energy: -0.598 local terms energy: -104.359009 where: bonds (distance) C4'-P energy: -15.907 bonds (distance) P-C4' energy: -21.115 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -23.461 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: 4 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -352.863493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.863493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.863493 (E_RNA) where: Base-Base interactions energy: -242.439 where: short stacking energy: -106.306 Base-Backbone interact. energy: -0.072 local terms energy: -110.352488 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -17.691 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -32.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -131.847856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.847856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.847856 (E_RNA) where: Base-Base interactions energy: -58.780 where: short stacking energy: -45.940 Base-Backbone interact. energy: -0.357 local terms energy: -72.711245 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -24.007 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -127.594554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.594554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.594554 (E_RNA) where: Base-Base interactions energy: -54.728 where: short stacking energy: -32.256 Base-Backbone interact. energy: -0.095 local terms energy: -72.771648 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -16.083 flat angles C4'-P-C4' energy: -14.504 flat angles P-C4'-P energy: -17.952 tors. eta vs tors. theta energy: -7.150 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: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -106.550941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.550941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.550941 (E_RNA) where: Base-Base interactions energy: -43.720 where: short stacking energy: -28.502 Base-Backbone interact. energy: -0.279 local terms energy: -62.552433 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -12.087 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -9.474 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: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -388.445551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.445551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.445551 (E_RNA) where: Base-Base interactions energy: -264.498 where: short stacking energy: -121.887 Base-Backbone interact. energy: -0.060 local terms energy: -123.887033 where: bonds (distance) C4'-P energy: -19.459 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -15.652 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: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -375.426152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.426152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.426152 (E_RNA) where: Base-Base interactions energy: -244.619 where: short stacking energy: -113.626 Base-Backbone interact. energy: -0.007 local terms energy: -130.800494 where: bonds (distance) C4'-P energy: -27.063 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -26.238 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -32.841 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: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -370.511042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.511042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.511042 (E_RNA) where: Base-Base interactions energy: -250.283 where: short stacking energy: -115.737 Base-Backbone interact. energy: -0.634 local terms energy: -119.593763 where: bonds (distance) C4'-P energy: -21.018 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -20.382 flat angles P-C4'-P energy: -19.055 tors. eta vs tors. theta energy: -32.092 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: 293 Temperature: 1.050000 Total energy: -381.944607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.944607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.944607 (E_RNA) where: Base-Base interactions energy: -257.034 where: short stacking energy: -114.806 Base-Backbone interact. energy: -0.010 local terms energy: -124.901335 where: bonds (distance) C4'-P energy: -20.078 bonds (distance) P-C4' energy: -20.868 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -329.725348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.725348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.725348 (E_RNA) where: Base-Base interactions energy: -226.985 where: short stacking energy: -93.407 Base-Backbone interact. energy: -0.054 local terms energy: -102.685449 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -23.520 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -11.599 tors. eta vs tors. theta energy: -24.565 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: 4 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -361.478429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.478429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.478429 (E_RNA) where: Base-Base interactions energy: -243.373 where: short stacking energy: -105.148 Base-Backbone interact. energy: -0.002 local terms energy: -118.103189 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -15.536 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: 7, replica: 2 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -319.057536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.057536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.057536 (E_RNA) where: Base-Base interactions energy: -219.185 where: short stacking energy: -93.854 Base-Backbone interact. energy: -0.549 local terms energy: -99.323425 where: bonds (distance) C4'-P energy: -14.301 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -15.252 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: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -162.641840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.641840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.641840 (E_RNA) where: Base-Base interactions energy: -77.366 where: short stacking energy: -37.754 Base-Backbone interact. energy: 0.582 local terms energy: -85.857776 where: bonds (distance) C4'-P energy: -22.384 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -19.456 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -4.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -111.642239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.642239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.642239 (E_RNA) where: Base-Base interactions energy: -39.548 where: short stacking energy: -26.590 Base-Backbone interact. energy: -0.320 local terms energy: -71.774208 where: bonds (distance) C4'-P energy: -22.595 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -22.377 flat angles P-C4'-P energy: -11.090 tors. eta vs tors. theta energy: 5.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -108.520406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.520406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.520406 (E_RNA) where: Base-Base interactions energy: -37.627 where: short stacking energy: -33.081 Base-Backbone interact. energy: -0.121 local terms energy: -70.772360 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -13.137 flat angles C4'-P-C4' energy: -15.482 flat angles P-C4'-P energy: -9.933 tors. eta vs tors. theta energy: -5.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -390.140650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.140650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.140650 (E_RNA) where: Base-Base interactions energy: -260.465 where: short stacking energy: -121.990 Base-Backbone interact. energy: -0.028 local terms energy: -129.647667 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -25.445 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -37.646 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: 3 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -383.027234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.027234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.027234 (E_RNA) where: Base-Base interactions energy: -261.146 where: short stacking energy: -113.643 Base-Backbone interact. energy: -0.296 local terms energy: -121.584358 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -24.037 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -36.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -384.095978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.095978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.095978 (E_RNA) where: Base-Base interactions energy: -259.558 where: short stacking energy: -115.825 Base-Backbone interact. energy: -0.980 local terms energy: -123.557563 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -25.130 flat angles C4'-P-C4' energy: -23.197 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -362.292230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.292230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.292230 (E_RNA) where: Base-Base interactions energy: -244.265 where: short stacking energy: -107.119 Base-Backbone interact. energy: -0.116 local terms energy: -117.910561 where: bonds (distance) C4'-P energy: -17.608 bonds (distance) P-C4' energy: -23.029 flat angles C4'-P-C4' energy: -25.151 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -32.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -364.305919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.305919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.305919 (E_RNA) where: Base-Base interactions energy: -247.212 where: short stacking energy: -116.759 Base-Backbone interact. energy: -0.650 local terms energy: -116.444272 where: bonds (distance) C4'-P energy: -17.973 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -17.989 tors. eta vs tors. theta energy: -36.275 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: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -318.252527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.252527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.252527 (E_RNA) where: Base-Base interactions energy: -212.251 where: short stacking energy: -89.483 Base-Backbone interact. energy: -0.132 local terms energy: -105.870142 where: bonds (distance) C4'-P energy: -21.924 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -20.645 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -299.413224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.413224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.413224 (E_RNA) where: Base-Base interactions energy: -206.189 where: short stacking energy: -88.477 Base-Backbone interact. energy: -0.245 local terms energy: -92.979242 where: bonds (distance) C4'-P energy: -15.116 bonds (distance) P-C4' energy: -17.898 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -166.623892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.623892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.623892 (E_RNA) where: Base-Base interactions energy: -88.202 where: short stacking energy: -54.695 Base-Backbone interact. energy: -0.634 local terms energy: -77.787867 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -15.699 flat angles C4'-P-C4' energy: -18.343 flat angles P-C4'-P energy: -15.438 tors. eta vs tors. theta energy: -7.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -109.661429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.661429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.661429 (E_RNA) where: Base-Base interactions energy: -31.593 where: short stacking energy: -30.250 Base-Backbone interact. energy: 0.040 local terms energy: -78.108836 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -17.764 flat angles C4'-P-C4' energy: -23.944 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -0.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -106.956196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.956196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.956196 (E_RNA) where: Base-Base interactions energy: -41.589 where: short stacking energy: -41.589 Base-Backbone interact. energy: -1.087 local terms energy: -64.280214 where: bonds (distance) C4'-P energy: -15.968 bonds (distance) P-C4' energy: -17.236 flat angles C4'-P-C4' energy: -17.662 flat angles P-C4'-P energy: -8.528 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -393.593420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.593420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.593420 (E_RNA) where: Base-Base interactions energy: -272.763 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.673 local terms energy: -120.158180 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -22.947 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -36.337 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: 295 Temperature: 0.950000 Total energy: -389.316152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.316152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.316152 (E_RNA) where: Base-Base interactions energy: -266.846 where: short stacking energy: -118.127 Base-Backbone interact. energy: -0.007 local terms energy: -122.463051 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -20.808 flat angles C4'-P-C4' energy: -27.663 flat angles P-C4'-P energy: -17.633 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -379.546026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.546026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.546026 (E_RNA) where: Base-Base interactions energy: -260.866 where: short stacking energy: -110.087 Base-Backbone interact. energy: -0.264 local terms energy: -118.416014 where: bonds (distance) C4'-P energy: -20.938 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -35.027 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: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -371.159051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.159051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.159051 (E_RNA) where: Base-Base interactions energy: -247.495 where: short stacking energy: -108.968 Base-Backbone interact. energy: -1.005 local terms energy: -122.659164 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.513 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -37.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -360.237155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.237155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.237155 (E_RNA) where: Base-Base interactions energy: -242.309 where: short stacking energy: -108.303 Base-Backbone interact. energy: -0.099 local terms energy: -117.828851 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -331.148629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.148629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.148629 (E_RNA) where: Base-Base interactions energy: -230.413 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.044 local terms energy: -100.692008 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -16.320 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -27.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -315.946728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.946728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.946728 (E_RNA) where: Base-Base interactions energy: -220.999 where: short stacking energy: -96.306 Base-Backbone interact. energy: -0.187 local terms energy: -94.760342 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -14.778 flat angles C4'-P-C4' energy: -21.291 flat angles P-C4'-P energy: -13.615 tors. eta vs tors. theta energy: -29.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -114.505050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.505050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.505050 (E_RNA) where: Base-Base interactions energy: -49.732 where: short stacking energy: -32.435 Base-Backbone interact. energy: 1.382 local terms energy: -66.155130 where: bonds (distance) C4'-P energy: -19.656 bonds (distance) P-C4' energy: -22.098 flat angles C4'-P-C4' energy: -18.966 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: 1.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -161.365084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.365084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.365084 (E_RNA) where: Base-Base interactions energy: -70.722 where: short stacking energy: -30.576 Base-Backbone interact. energy: -0.877 local terms energy: -89.765337 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -18.624 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -6.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -106.270132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.270132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.270132 (E_RNA) where: Base-Base interactions energy: -39.089 where: short stacking energy: -30.512 Base-Backbone interact. energy: -0.232 local terms energy: -66.948926 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -13.411 flat angles P-C4'-P energy: -9.316 tors. eta vs tors. theta energy: -1.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -389.923300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.923300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.923300 (E_RNA) where: Base-Base interactions energy: -262.098 where: short stacking energy: -111.960 Base-Backbone interact. energy: -0.159 local terms energy: -127.665826 where: bonds (distance) C4'-P energy: -25.683 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.901 flat angles P-C4'-P energy: -17.103 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -389.008542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.008542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008542 (E_RNA) where: Base-Base interactions energy: -265.682 where: short stacking energy: -126.173 Base-Backbone interact. energy: -0.324 local terms energy: -123.002523 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -23.710 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -37.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -374.953323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.953323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.953323 (E_RNA) where: Base-Base interactions energy: -251.702 where: short stacking energy: -118.226 Base-Backbone interact. energy: -0.270 local terms energy: -122.981792 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.603 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -34.563 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: 4 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -373.734994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.734994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.734994 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.308 local terms energy: -126.783160 where: bonds (distance) C4'-P energy: -21.199 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -26.599 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -36.519 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: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -364.506936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.506936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.506936 (E_RNA) where: Base-Base interactions energy: -248.848 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.034 local terms energy: -115.624853 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -26.488 flat angles P-C4'-P energy: -10.677 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: 6, replica: 2 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -351.439984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.439984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.439984 (E_RNA) where: Base-Base interactions energy: -243.326 where: short stacking energy: -107.300 Base-Backbone interact. energy: -0.228 local terms energy: -107.885368 where: bonds (distance) C4'-P energy: -18.747 bonds (distance) P-C4' energy: -16.793 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -15.849 tors. eta vs tors. theta energy: -35.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -337.267294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.267294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.267294 (E_RNA) where: Base-Base interactions energy: -228.407 where: short stacking energy: -100.884 Base-Backbone interact. energy: -0.496 local terms energy: -108.364305 where: bonds (distance) C4'-P energy: -19.192 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -17.427 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: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -121.617626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.617626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.617626 (E_RNA) where: Base-Base interactions energy: -37.122 where: short stacking energy: -33.933 Base-Backbone interact. energy: 1.750 local terms energy: -86.245541 where: bonds (distance) C4'-P energy: -19.833 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -19.659 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -8.509 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: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -195.940123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.940123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.940123 (E_RNA) where: Base-Base interactions energy: -111.180 where: short stacking energy: -62.341 Base-Backbone interact. energy: -0.006 local terms energy: -84.753721 where: bonds (distance) C4'-P energy: -11.093 bonds (distance) P-C4' energy: -22.182 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -14.710 tors. eta vs tors. theta energy: -18.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -98.677123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.677123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.677123 (E_RNA) where: Base-Base interactions energy: -34.873 where: short stacking energy: -27.572 Base-Backbone interact. energy: -1.226 local terms energy: -62.577646 where: bonds (distance) C4'-P energy: -17.636 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -20.287 flat angles P-C4'-P energy: -7.178 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: 1, replica: 7 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -392.434549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.434549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.434549 (E_RNA) where: Base-Base interactions energy: -269.088 where: short stacking energy: -120.711 Base-Backbone interact. energy: -0.653 local terms energy: -122.693669 where: bonds (distance) C4'-P energy: -22.666 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -389.201527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.201527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.201527 (E_RNA) where: Base-Base interactions energy: -260.372 where: short stacking energy: -118.958 Base-Backbone interact. energy: -0.444 local terms energy: -128.385356 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -24.867 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -17.188 tors. eta vs tors. theta energy: -38.332 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -383.779093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.779093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.779093 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -116.960 Base-Backbone interact. energy: -0.768 local terms energy: -125.575685 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -14.114 tors. eta vs tors. theta energy: -38.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -370.649914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.649914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.649914 (E_RNA) where: Base-Base interactions energy: -253.016 where: short stacking energy: -113.938 Base-Backbone interact. energy: -0.181 local terms energy: -117.452212 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -22.964 flat angles P-C4'-P energy: -14.762 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -357.793471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.793471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.793471 (E_RNA) where: Base-Base interactions energy: -245.109 where: short stacking energy: -95.737 Base-Backbone interact. energy: -0.637 local terms energy: -112.047765 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -24.173 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -6.217 tors. eta vs tors. theta energy: -33.547 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: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -358.316437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.316437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.316437 (E_RNA) where: Base-Base interactions energy: -240.018 where: short stacking energy: -99.919 Base-Backbone interact. energy: -0.071 local terms energy: -118.227222 where: bonds (distance) C4'-P energy: -21.655 bonds (distance) P-C4' energy: -25.799 flat angles C4'-P-C4' energy: -23.964 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -342.398551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.398551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.398551 (E_RNA) where: Base-Base interactions energy: -252.410 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.015 local terms energy: -89.973750 where: bonds (distance) C4'-P energy: -15.548 bonds (distance) P-C4' energy: -18.682 flat angles C4'-P-C4' energy: -22.228 flat angles P-C4'-P energy: -4.874 tors. eta vs tors. theta energy: -28.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -189.374764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.374764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.374764 (E_RNA) where: Base-Base interactions energy: -104.787 where: short stacking energy: -56.791 Base-Backbone interact. energy: -0.007 local terms energy: -84.580747 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -19.226 flat angles P-C4'-P energy: -9.423 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -120.251819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.251819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.251819 (E_RNA) where: Base-Base interactions energy: -43.743 where: short stacking energy: -43.743 Base-Backbone interact. energy: 0.856 local terms energy: -77.364481 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -20.720 flat angles C4'-P-C4' energy: -18.093 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -4.287 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: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -110.584525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.584525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.584525 (E_RNA) where: Base-Base interactions energy: -42.076 where: short stacking energy: -42.076 Base-Backbone interact. energy: 0.685 local terms energy: -69.193713 where: bonds (distance) C4'-P energy: -14.948 bonds (distance) P-C4' energy: -24.536 flat angles C4'-P-C4' energy: -11.355 flat angles P-C4'-P energy: -15.905 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: 10 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -400.981399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.981399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.981399 (E_RNA) where: Base-Base interactions energy: -278.463 where: short stacking energy: -126.987 Base-Backbone interact. energy: -0.240 local terms energy: -122.278436 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -35.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -382.189603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.189603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.189603 (E_RNA) where: Base-Base interactions energy: -259.869 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.007 local terms energy: -122.313072 where: bonds (distance) C4'-P energy: -23.865 bonds (distance) P-C4' energy: -15.139 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -375.866361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.866361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.866361 (E_RNA) where: Base-Base interactions energy: -255.295 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.116 local terms energy: -120.456068 where: bonds (distance) C4'-P energy: -20.190 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -14.400 tors. eta vs tors. theta energy: -36.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -369.831747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.831747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.831747 (E_RNA) where: Base-Base interactions energy: -241.674 where: short stacking energy: -104.588 Base-Backbone interact. energy: -0.014 local terms energy: -128.142934 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -18.959 tors. eta vs tors. theta energy: -30.939 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: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -357.479076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.479076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.479076 (E_RNA) where: Base-Base interactions energy: -243.654 where: short stacking energy: -107.694 Base-Backbone interact. energy: -0.638 local terms energy: -113.187445 where: bonds (distance) C4'-P energy: -17.281 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -29.444 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: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -356.415925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.415925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.415925 (E_RNA) where: Base-Base interactions energy: -252.211 where: short stacking energy: -112.656 Base-Backbone interact. energy: -0.016 local terms energy: -104.189172 where: bonds (distance) C4'-P energy: -14.071 bonds (distance) P-C4' energy: -12.942 flat angles C4'-P-C4' energy: -24.378 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -330.878532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.878532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.878532 (E_RNA) where: Base-Base interactions energy: -229.510 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.594 local terms energy: -100.774368 where: bonds (distance) C4'-P energy: -16.324 bonds (distance) P-C4' energy: -16.257 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -13.558 tors. eta vs tors. theta energy: -29.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -187.532147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.532147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.532147 (E_RNA) where: Base-Base interactions energy: -100.798 where: short stacking energy: -49.170 Base-Backbone interact. energy: 0.728 local terms energy: -87.461479 where: bonds (distance) C4'-P energy: -19.055 bonds (distance) P-C4' energy: -23.716 flat angles C4'-P-C4' energy: -15.220 flat angles P-C4'-P energy: -14.530 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -109.125706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.125706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.125706 (E_RNA) where: Base-Base interactions energy: -44.295 where: short stacking energy: -26.116 Base-Backbone interact. energy: 0.404 local terms energy: -65.234302 where: bonds (distance) C4'-P energy: -15.241 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -16.924 tors. eta vs tors. theta energy: 5.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -115.545692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.545692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.545692 (E_RNA) where: Base-Base interactions energy: -43.044 where: short stacking energy: -40.572 Base-Backbone interact. energy: -0.133 local terms energy: -72.369430 where: bonds (distance) C4'-P energy: -13.845 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -15.342 flat angles P-C4'-P energy: -7.478 tors. eta vs tors. theta energy: -12.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -388.403972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.403972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.403972 (E_RNA) where: Base-Base interactions energy: -264.707 where: short stacking energy: -114.268 Base-Backbone interact. energy: -0.014 local terms energy: -123.683569 where: bonds (distance) C4'-P energy: -17.075 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -37.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -385.936276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.936276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.936276 (E_RNA) where: Base-Base interactions energy: -262.275 where: short stacking energy: -120.866 Base-Backbone interact. energy: -0.002 local terms energy: -123.658427 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -33.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -378.456391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.456391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.456391 (E_RNA) where: Base-Base interactions energy: -250.496 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.414 local terms energy: -127.545902 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -37.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -369.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.226982 (E_RNA) where: Base-Base interactions energy: -255.882 where: short stacking energy: -110.616 Base-Backbone interact. energy: -0.578 local terms energy: -112.766722 where: bonds (distance) C4'-P energy: -19.060 bonds (distance) P-C4' energy: -19.324 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -15.363 tors. eta vs tors. theta energy: -35.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -359.465047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.465047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.465047 (E_RNA) where: Base-Base interactions energy: -248.236 where: short stacking energy: -111.533 Base-Backbone interact. energy: -0.282 local terms energy: -110.947352 where: bonds (distance) C4'-P energy: -18.074 bonds (distance) P-C4' energy: -18.540 flat angles C4'-P-C4' energy: -25.136 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -32.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -358.682166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.682166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.682166 (E_RNA) where: Base-Base interactions energy: -245.985 where: short stacking energy: -112.754 Base-Backbone interact. energy: -0.028 local terms energy: -112.669288 where: bonds (distance) C4'-P energy: -20.926 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -20.945 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -33.688 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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -318.897991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.897991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.897991 (E_RNA) where: Base-Base interactions energy: -215.691 where: short stacking energy: -95.701 Base-Backbone interact. energy: -0.460 local terms energy: -102.747838 where: bonds (distance) C4'-P energy: -15.470 bonds (distance) P-C4' energy: -16.082 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.820 tors. eta vs tors. theta energy: -31.309 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -219.336512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.336512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.336512 (E_RNA) where: Base-Base interactions energy: -137.159 where: short stacking energy: -59.887 Base-Backbone interact. energy: -0.018 local terms energy: -82.158903 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -16.359 flat angles C4'-P-C4' energy: -17.437 flat angles P-C4'-P energy: -14.042 tors. eta vs tors. theta energy: -9.917 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: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -109.577839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.577839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.577839 (E_RNA) where: Base-Base interactions energy: -42.466 where: short stacking energy: -32.213 Base-Backbone interact. energy: 0.382 local terms energy: -67.493759 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -10.683 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: 10, replica: 1 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -109.446870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.446870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.446870 (E_RNA) where: Base-Base interactions energy: -36.463 where: short stacking energy: -37.447 Base-Backbone interact. energy: -0.046 local terms energy: -72.937796 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -12.857 flat angles C4'-P-C4' energy: -17.293 flat angles P-C4'-P energy: -11.769 tors. eta vs tors. theta energy: -5.319 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: 300 Temperature: 0.900000 Total energy: -397.570800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.570800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.570800 (E_RNA) where: Base-Base interactions energy: -264.930 where: short stacking energy: -123.162 Base-Backbone interact. energy: -0.271 local terms energy: -132.369218 where: bonds (distance) C4'-P energy: -23.058 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -26.500 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -387.254170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.254170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.254170 (E_RNA) where: Base-Base interactions energy: -265.980 where: short stacking energy: -114.761 Base-Backbone interact. energy: -0.229 local terms energy: -121.045429 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -22.129 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -379.250373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.250373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.250373 (E_RNA) where: Base-Base interactions energy: -257.086 where: short stacking energy: -113.383 Base-Backbone interact. energy: 0.256 local terms energy: -122.420700 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -25.021 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -374.592393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.592393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.592393 (E_RNA) where: Base-Base interactions energy: -257.790 where: short stacking energy: -118.974 Base-Backbone interact. energy: -2.786 local terms energy: -114.016620 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -20.692 flat angles C4'-P-C4' energy: -26.250 flat angles P-C4'-P energy: -11.554 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: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -355.620470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.620470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.620470 (E_RNA) where: Base-Base interactions energy: -241.946 where: short stacking energy: -106.290 Base-Backbone interact. energy: -0.001 local terms energy: -113.673702 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -15.861 tors. eta vs tors. theta energy: -31.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -352.470954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.470954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.470954 (E_RNA) where: Base-Base interactions energy: -238.383 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.907 local terms energy: -113.180883 where: bonds (distance) C4'-P energy: -15.796 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -14.371 tors. eta vs tors. theta energy: -32.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -314.349406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.349406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.349406 (E_RNA) where: Base-Base interactions energy: -209.554 where: short stacking energy: -94.331 Base-Backbone interact. energy: -0.167 local terms energy: -104.627739 where: bonds (distance) C4'-P energy: -20.114 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -13.679 tors. eta vs tors. theta energy: -29.519 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: 6 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -209.901353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.901353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.901353 (E_RNA) where: Base-Base interactions energy: -124.672 where: short stacking energy: -66.363 Base-Backbone interact. energy: 0.922 local terms energy: -86.150992 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -17.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -117.145705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.145705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.145705 (E_RNA) where: Base-Base interactions energy: -45.486 where: short stacking energy: -45.486 Base-Backbone interact. energy: -0.276 local terms energy: -71.383959 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -21.485 flat angles C4'-P-C4' energy: -14.286 flat angles P-C4'-P energy: -6.085 tors. eta vs tors. theta energy: -7.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -109.615303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.615303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.615303 (E_RNA) where: Base-Base interactions energy: -47.427 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.164 local terms energy: -62.024372 where: bonds (distance) C4'-P energy: -13.880 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -15.940 flat angles P-C4'-P energy: -8.180 tors. eta vs tors. theta energy: -4.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -408.415917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.415917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.415917 (E_RNA) where: Base-Base interactions energy: -283.320 where: short stacking energy: -119.182 Base-Backbone interact. energy: -0.453 local terms energy: -124.642784 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -36.118 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: 4 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -383.620390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.620390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.620390 (E_RNA) where: Base-Base interactions energy: -258.662 where: short stacking energy: -119.782 Base-Backbone interact. energy: -0.910 local terms energy: -124.048704 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -34.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -378.883341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.883341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.883341 (E_RNA) where: Base-Base interactions energy: -256.400 where: short stacking energy: -115.507 Base-Backbone interact. energy: -0.470 local terms energy: -122.013628 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -33.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -370.052745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.052745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.052745 (E_RNA) where: Base-Base interactions energy: -254.690 where: short stacking energy: -114.396 Base-Backbone interact. energy: -1.158 local terms energy: -114.205410 where: bonds (distance) C4'-P energy: -15.329 bonds (distance) P-C4' energy: -19.744 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -363.343413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.343413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.343413 (E_RNA) where: Base-Base interactions energy: -246.420 where: short stacking energy: -107.978 Base-Backbone interact. energy: -0.149 local terms energy: -116.773922 where: bonds (distance) C4'-P energy: -20.885 bonds (distance) P-C4' energy: -22.481 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -15.827 tors. eta vs tors. theta energy: -34.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -306.162932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.162932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.162932 (E_RNA) where: Base-Base interactions energy: -198.111 where: short stacking energy: -84.532 Base-Backbone interact. energy: -0.333 local terms energy: -107.718695 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -21.344 flat angles C4'-P-C4' energy: -23.088 flat angles P-C4'-P energy: -16.187 tors. eta vs tors. theta energy: -27.780 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -344.610294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.610294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.610294 (E_RNA) where: Base-Base interactions energy: -228.897 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.005 local terms energy: -115.708131 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: -31.235 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: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -206.800314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.800314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.800314 (E_RNA) where: Base-Base interactions energy: -120.532 where: short stacking energy: -50.397 Base-Backbone interact. energy: 0.458 local terms energy: -86.725808 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -19.047 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -6.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -115.345534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.345534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.345534 (E_RNA) where: Base-Base interactions energy: -36.948 where: short stacking energy: -36.948 Base-Backbone interact. energy: -0.600 local terms energy: -77.797943 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -9.980 tors. eta vs tors. theta energy: -1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -112.479021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.479021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.479021 (E_RNA) where: Base-Base interactions energy: -44.933 where: short stacking energy: -21.863 Base-Backbone interact. energy: -0.315 local terms energy: -67.231294 where: bonds (distance) C4'-P energy: -17.722 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -19.679 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: 5.178 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: 4 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -390.967631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.967631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.967631 (E_RNA) where: Base-Base interactions energy: -263.137 where: short stacking energy: -121.069 Base-Backbone interact. energy: -0.217 local terms energy: -127.614065 where: bonds (distance) C4'-P energy: -19.829 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -26.936 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -36.885 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: 2, replica: 7 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -394.134507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.134507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.134507 (E_RNA) where: Base-Base interactions energy: -277.247 where: short stacking energy: -124.742 Base-Backbone interact. energy: -0.025 local terms energy: -116.863371 where: bonds (distance) C4'-P energy: -17.536 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -16.239 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: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -379.019727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.019727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.019727 (E_RNA) where: Base-Base interactions energy: -259.068 where: short stacking energy: -111.046 Base-Backbone interact. energy: -0.003 local terms energy: -119.949154 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -22.202 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -33.230 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: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -371.601649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.601649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.601649 (E_RNA) where: Base-Base interactions energy: -253.303 where: short stacking energy: -107.468 Base-Backbone interact. energy: -0.720 local terms energy: -117.578673 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -29.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -371.330333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.330333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.330333 (E_RNA) where: Base-Base interactions energy: -250.819 where: short stacking energy: -114.093 Base-Backbone interact. energy: -0.140 local terms energy: -120.372000 where: bonds (distance) C4'-P energy: -18.521 bonds (distance) P-C4' energy: -22.385 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -34.040 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: 2 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -315.509142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.509142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.509142 (E_RNA) where: Base-Base interactions energy: -215.585 where: short stacking energy: -98.382 Base-Backbone interact. energy: 0.166 local terms energy: -100.089826 where: bonds (distance) C4'-P energy: -20.392 bonds (distance) P-C4' energy: -13.457 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -14.801 tors. eta vs tors. theta energy: -29.734 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: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -337.341792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.341792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.341792 (E_RNA) where: Base-Base interactions energy: -233.629 where: short stacking energy: -105.681 Base-Backbone interact. energy: -0.017 local terms energy: -103.696190 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -21.316 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -29.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -213.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.652868 (E_RNA) where: Base-Base interactions energy: -134.955 where: short stacking energy: -66.331 Base-Backbone interact. energy: -0.717 local terms energy: -77.981179 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -18.513 flat angles C4'-P-C4' energy: -12.045 flat angles P-C4'-P energy: -11.153 tors. eta vs tors. theta energy: -10.889 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: 5 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -123.380181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.380181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.380181 (E_RNA) where: Base-Base interactions energy: -53.052 where: short stacking energy: -44.765 Base-Backbone interact. energy: 0.253 local terms energy: -70.581278 where: bonds (distance) C4'-P energy: -22.517 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -13.697 flat angles P-C4'-P energy: -12.591 tors. eta vs tors. theta energy: -2.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -112.840522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.840522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.840522 (E_RNA) where: Base-Base interactions energy: -50.551 where: short stacking energy: -48.483 Base-Backbone interact. energy: 0.932 local terms energy: -63.220988 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -20.974 flat angles C4'-P-C4' energy: -16.182 flat angles P-C4'-P energy: -7.072 tors. eta vs tors. theta energy: 1.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -398.363757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.363757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.363757 (E_RNA) where: Base-Base interactions energy: -266.112 where: short stacking energy: -117.675 Base-Backbone interact. energy: -0.742 local terms energy: -131.509641 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -25.306 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -38.286 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: 10 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -394.046536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.046536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.046536 (E_RNA) where: Base-Base interactions energy: -270.105 where: short stacking energy: -121.692 Base-Backbone interact. energy: -0.507 local terms energy: -123.434585 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -19.377 tors. eta vs tors. theta energy: -36.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -381.345595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.345595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.345595 (E_RNA) where: Base-Base interactions energy: -260.906 where: short stacking energy: -116.283 Base-Backbone interact. energy: 0.339 local terms energy: -120.778213 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -14.850 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: 4, replica: 3 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -371.891372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.891372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.891372 (E_RNA) where: Base-Base interactions energy: -251.773 where: short stacking energy: -115.263 Base-Backbone interact. energy: -0.007 local terms energy: -120.110546 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -23.197 flat angles C4'-P-C4' energy: -28.137 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -33.778 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: 303 Temperature: 1.100000 Total energy: -368.243272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.243272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.243272 (E_RNA) where: Base-Base interactions energy: -252.634 where: short stacking energy: -114.841 Base-Backbone interact. energy: -1.187 local terms energy: -114.422234 where: bonds (distance) C4'-P energy: -18.135 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -18.907 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: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -354.831243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.831243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.831243 (E_RNA) where: Base-Base interactions energy: -240.205 where: short stacking energy: -112.515 Base-Backbone interact. energy: -0.751 local terms energy: -113.875161 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -23.409 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -309.831246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.831246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.831246 (E_RNA) where: Base-Base interactions energy: -195.458 where: short stacking energy: -91.198 Base-Backbone interact. energy: -0.490 local terms energy: -113.883654 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -29.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -213.354801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.354801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.354801 (E_RNA) where: Base-Base interactions energy: -144.684 where: short stacking energy: -58.415 Base-Backbone interact. energy: -0.185 local terms energy: -68.486225 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -19.643 flat angles C4'-P-C4' energy: -16.738 flat angles P-C4'-P energy: -5.887 tors. eta vs tors. theta energy: -4.194 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: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -106.868653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.868653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.868653 (E_RNA) where: Base-Base interactions energy: -44.515 where: short stacking energy: -36.674 Base-Backbone interact. energy: -0.412 local terms energy: -61.941554 where: bonds (distance) C4'-P energy: -12.689 bonds (distance) P-C4' energy: -21.107 flat angles C4'-P-C4' energy: -16.806 flat angles P-C4'-P energy: -11.319 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: 10, replica: 1 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -106.793940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.793940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.793940 (E_RNA) where: Base-Base interactions energy: -46.762 where: short stacking energy: -46.762 Base-Backbone interact. energy: -0.993 local terms energy: -59.038556 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -16.551 flat angles C4'-P-C4' energy: -7.679 flat angles P-C4'-P energy: -6.413 tors. eta vs tors. theta energy: -7.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -396.577702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.577702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.577702 (E_RNA) where: Base-Base interactions energy: -270.644 where: short stacking energy: -123.651 Base-Backbone interact. energy: -0.001 local terms energy: -125.932612 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -23.073 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -18.686 tors. eta vs tors. theta energy: -37.285 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: 4 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -380.068294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.068294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.068294 (E_RNA) where: Base-Base interactions energy: -259.415 where: short stacking energy: -109.555 Base-Backbone interact. energy: -0.099 local terms energy: -120.554109 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -18.702 tors. eta vs tors. theta energy: -33.036 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: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -369.491075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.491075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.491075 (E_RNA) where: Base-Base interactions energy: -252.404 where: short stacking energy: -101.875 Base-Backbone interact. energy: -0.291 local terms energy: -116.795986 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -22.644 flat angles C4'-P-C4' energy: -24.595 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -32.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -365.146878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.146878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.146878 (E_RNA) where: Base-Base interactions energy: -240.401 where: short stacking energy: -103.096 Base-Backbone interact. energy: -0.103 local terms energy: -124.642313 where: bonds (distance) C4'-P energy: -22.739 bonds (distance) P-C4' energy: -20.857 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -355.591769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.591769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.591769 (E_RNA) where: Base-Base interactions energy: -243.259 where: short stacking energy: -112.214 Base-Backbone interact. energy: -0.006 local terms energy: -112.326478 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -24.972 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -32.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -365.228076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228076 (E_RNA) where: Base-Base interactions energy: -251.099 where: short stacking energy: -107.524 Base-Backbone interact. energy: -0.080 local terms energy: -114.048791 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -15.832 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -37.152 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: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -313.388249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.388249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.388249 (E_RNA) where: Base-Base interactions energy: -211.917 where: short stacking energy: -101.315 Base-Backbone interact. energy: -0.042 local terms energy: -101.429267 where: bonds (distance) C4'-P energy: -18.145 bonds (distance) P-C4' energy: -15.119 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -13.176 tors. eta vs tors. theta energy: -32.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -260.925767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.925767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.925767 (E_RNA) where: Base-Base interactions energy: -169.424 where: short stacking energy: -82.735 Base-Backbone interact. energy: -0.146 local terms energy: -91.356182 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -10.464 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -16.191 tors. eta vs tors. theta energy: -21.501 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: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -106.755748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.755748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.755748 (E_RNA) where: Base-Base interactions energy: -32.622 where: short stacking energy: -27.171 Base-Backbone interact. energy: -0.472 local terms energy: -73.661677 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -17.544 flat angles C4'-P-C4' energy: -17.094 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -2.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -116.910378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.910378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.910378 (E_RNA) where: Base-Base interactions energy: -49.219 where: short stacking energy: -28.267 Base-Backbone interact. energy: -1.694 local terms energy: -65.997261 where: bonds (distance) C4'-P energy: -17.901 bonds (distance) P-C4' energy: -17.480 flat angles C4'-P-C4' energy: -18.733 flat angles P-C4'-P energy: -12.422 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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -395.371399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.371399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.371399 (E_RNA) where: Base-Base interactions energy: -259.679 where: short stacking energy: -119.198 Base-Backbone interact. energy: -0.248 local terms energy: -135.444677 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -27.485 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -37.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -395.552537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.552537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.552537 (E_RNA) where: Base-Base interactions energy: -270.546 where: short stacking energy: -124.400 Base-Backbone interact. energy: -0.018 local terms energy: -124.988349 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -17.491 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -376.821283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.821283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.821283 (E_RNA) where: Base-Base interactions energy: -260.900 where: short stacking energy: -104.842 Base-Backbone interact. energy: -0.017 local terms energy: -115.904668 where: bonds (distance) C4'-P energy: -14.816 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -33.424 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: 8 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -352.494859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.494859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.494859 (E_RNA) where: Base-Base interactions energy: -244.460 where: short stacking energy: -112.116 Base-Backbone interact. energy: -0.628 local terms energy: -107.406738 where: bonds (distance) C4'-P energy: -11.044 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -25.124 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -29.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -360.663464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.663464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.663464 (E_RNA) where: Base-Base interactions energy: -246.325 where: short stacking energy: -112.806 Base-Backbone interact. energy: -0.467 local terms energy: -113.871446 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -319.168520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.168520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.168520 (E_RNA) where: Base-Base interactions energy: -214.166 where: short stacking energy: -103.966 Base-Backbone interact. energy: -0.217 local terms energy: -104.785183 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -16.010 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -28.426 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: 7, replica: 9 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -348.259619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.259619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.259619 (E_RNA) where: Base-Base interactions energy: -242.798 where: short stacking energy: -102.956 Base-Backbone interact. energy: -0.043 local terms energy: -105.419170 where: bonds (distance) C4'-P energy: -19.676 bonds (distance) P-C4' energy: -13.373 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -14.782 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: 8, replica: 6 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -219.301272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.301272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.301272 (E_RNA) where: Base-Base interactions energy: -130.188 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.113 local terms energy: -89.000357 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -13.397 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -17.507 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -119.341105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.341105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.341105 (E_RNA) where: Base-Base interactions energy: -43.065 where: short stacking energy: -38.180 Base-Backbone interact. energy: -0.305 local terms energy: -75.971314 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -8.835 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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -103.163903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.163903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.163903 (E_RNA) where: Base-Base interactions energy: -38.610 where: short stacking energy: -37.863 Base-Backbone interact. energy: -0.430 local terms energy: -64.123803 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -15.989 flat angles P-C4'-P energy: -8.458 tors. eta vs tors. theta energy: 0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -387.950762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.950762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.950762 (E_RNA) where: Base-Base interactions energy: -262.909 where: short stacking energy: -121.730 Base-Backbone interact. energy: -0.148 local terms energy: -124.892811 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -25.522 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -37.332 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -386.777329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.777329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.777329 (E_RNA) where: Base-Base interactions energy: -266.297 where: short stacking energy: -112.151 Base-Backbone interact. energy: -0.010 local terms energy: -120.470508 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -19.380 tors. eta vs tors. theta energy: -35.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -373.079596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.079596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.079596 (E_RNA) where: Base-Base interactions energy: -251.178 where: short stacking energy: -118.038 Base-Backbone interact. energy: 0.332 local terms energy: -122.233066 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -24.946 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -34.371 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: 8 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -381.512131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.512131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.512131 (E_RNA) where: Base-Base interactions energy: -263.129 where: short stacking energy: -117.476 Base-Backbone interact. energy: -0.400 local terms energy: -117.983642 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -18.797 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -15.585 tors. eta vs tors. theta energy: -35.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -353.719094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.719094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.719094 (E_RNA) where: Base-Base interactions energy: -238.982 where: short stacking energy: -105.138 Base-Backbone interact. energy: -0.279 local terms energy: -114.458350 where: bonds (distance) C4'-P energy: -18.917 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -20.174 flat angles P-C4'-P energy: -15.916 tors. eta vs tors. theta energy: -36.214 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: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -330.131979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.131979 (E_RNA) where: Base-Base interactions energy: -220.921 where: short stacking energy: -90.373 Base-Backbone interact. energy: -0.680 local terms energy: -108.531348 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -19.650 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -28.730 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: 306 Temperature: 1.200000 Total energy: -361.166820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.166820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.166820 (E_RNA) where: Base-Base interactions energy: -251.760 where: short stacking energy: -105.311 Base-Backbone interact. energy: -1.467 local terms energy: -107.940619 where: bonds (distance) C4'-P energy: -18.545 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -21.148 flat angles P-C4'-P energy: -15.928 tors. eta vs tors. theta energy: -32.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -212.809559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.809559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.809559 (E_RNA) where: Base-Base interactions energy: -130.897 where: short stacking energy: -57.577 Base-Backbone interact. energy: -0.218 local terms energy: -81.694707 where: bonds (distance) C4'-P energy: -9.122 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -21.676 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -10.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -126.238236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.238236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.238236 (E_RNA) where: Base-Base interactions energy: -55.276 where: short stacking energy: -45.368 Base-Backbone interact. energy: -0.312 local terms energy: -70.649837 where: bonds (distance) C4'-P energy: -17.375 bonds (distance) P-C4' energy: -21.026 flat angles C4'-P-C4' energy: -19.588 flat angles P-C4'-P energy: -14.264 tors. eta vs tors. theta energy: 1.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -100.806193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.806193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.806193 (E_RNA) where: Base-Base interactions energy: -33.883 where: short stacking energy: -34.038 Base-Backbone interact. energy: 0.101 local terms energy: -67.024129 where: bonds (distance) C4'-P energy: -17.561 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -11.112 flat angles P-C4'-P energy: -9.031 tors. eta vs tors. theta energy: -2.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -376.722380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.722380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.722380 (E_RNA) where: Base-Base interactions energy: -256.693 where: short stacking energy: -111.837 Base-Backbone interact. energy: -0.315 local terms energy: -119.714916 where: bonds (distance) C4'-P energy: -20.421 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -15.465 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: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -388.897111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.897111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.897111 (E_RNA) where: Base-Base interactions energy: -263.533 where: short stacking energy: -117.966 Base-Backbone interact. energy: -0.009 local terms energy: -125.355332 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.108 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: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -377.065180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.065180 (E_RNA) where: Base-Base interactions energy: -255.365 where: short stacking energy: -115.175 Base-Backbone interact. energy: -0.587 local terms energy: -121.113208 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -17.044 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -37.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -383.265359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.265359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.265359 (E_RNA) where: Base-Base interactions energy: -265.737 where: short stacking energy: -119.484 Base-Backbone interact. energy: -0.642 local terms energy: -116.886325 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -348.495448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.495448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.495448 (E_RNA) where: Base-Base interactions energy: -233.593 where: short stacking energy: -106.815 Base-Backbone interact. energy: -0.091 local terms energy: -114.811075 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -29.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -361.048988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.048988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.048988 (E_RNA) where: Base-Base interactions energy: -252.237 where: short stacking energy: -113.634 Base-Backbone interact. energy: 0.322 local terms energy: -109.134347 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -14.523 flat angles C4'-P-C4' energy: -24.046 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -318.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.037219 (E_RNA) where: Base-Base interactions energy: -208.029 where: short stacking energy: -103.132 Base-Backbone interact. energy: 0.000 local terms energy: -110.009050 where: bonds (distance) C4'-P energy: -20.358 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -21.908 flat angles P-C4'-P energy: -16.026 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -221.683856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.683856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.683856 (E_RNA) where: Base-Base interactions energy: -137.407 where: short stacking energy: -60.969 Base-Backbone interact. energy: -1.413 local terms energy: -82.863953 where: bonds (distance) C4'-P energy: -16.542 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -24.462 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -117.525529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.525529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.525529 (E_RNA) where: Base-Base interactions energy: -41.860 where: short stacking energy: -41.465 Base-Backbone interact. energy: -0.345 local terms energy: -75.320862 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -19.468 flat angles C4'-P-C4' energy: -19.519 flat angles P-C4'-P energy: -8.980 tors. eta vs tors. theta energy: -3.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -105.543655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.543655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.543655 (E_RNA) where: Base-Base interactions energy: -32.082 where: short stacking energy: -29.216 Base-Backbone interact. energy: -0.368 local terms energy: -73.093648 where: bonds (distance) C4'-P energy: -26.837 bonds (distance) P-C4' energy: -23.544 flat angles C4'-P-C4' energy: -9.767 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: 4.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -388.209349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.209349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.209349 (E_RNA) where: Base-Base interactions energy: -257.455 where: short stacking energy: -116.813 Base-Backbone interact. energy: -0.047 local terms energy: -130.707217 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -19.652 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -388.719287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.719287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.719287 (E_RNA) where: Base-Base interactions energy: -266.529 where: short stacking energy: -121.328 Base-Backbone interact. energy: -0.002 local terms energy: -122.188460 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -22.911 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -34.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -374.298708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.298708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.298708 (E_RNA) where: Base-Base interactions energy: -252.755 where: short stacking energy: -111.793 Base-Backbone interact. energy: -0.065 local terms energy: -121.478999 where: bonds (distance) C4'-P energy: -18.779 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -16.899 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -373.893334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.893334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.893334 (E_RNA) where: Base-Base interactions energy: -250.863 where: short stacking energy: -110.777 Base-Backbone interact. energy: -0.397 local terms energy: -122.633029 where: bonds (distance) C4'-P energy: -22.645 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -32.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -355.538585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.538585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.538585 (E_RNA) where: Base-Base interactions energy: -246.424 where: short stacking energy: -105.528 Base-Backbone interact. energy: 0.080 local terms energy: -109.194314 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -15.215 flat angles C4'-P-C4' energy: -20.788 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -33.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -349.883318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.883318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.883318 (E_RNA) where: Base-Base interactions energy: -234.322 where: short stacking energy: -106.550 Base-Backbone interact. energy: 0.036 local terms energy: -115.596869 where: bonds (distance) C4'-P energy: -21.406 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -16.189 tors. eta vs tors. theta energy: -32.804 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: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -336.780373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.780373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.780373 (E_RNA) where: Base-Base interactions energy: -229.354 where: short stacking energy: -102.682 Base-Backbone interact. energy: -0.412 local terms energy: -107.013757 where: bonds (distance) C4'-P energy: -14.464 bonds (distance) P-C4' energy: -20.269 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -34.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -215.962224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.962224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.962224 (E_RNA) where: Base-Base interactions energy: -127.760 where: short stacking energy: -55.345 Base-Backbone interact. energy: -0.859 local terms energy: -87.343217 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -22.916 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -10.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -173.869327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.869327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.869327 (E_RNA) where: Base-Base interactions energy: -100.221 where: short stacking energy: -53.795 Base-Backbone interact. energy: 0.373 local terms energy: -74.021670 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -16.557 flat angles C4'-P-C4' energy: -15.813 flat angles P-C4'-P energy: -14.293 tors. eta vs tors. theta energy: -7.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -101.149584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.149584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.149584 (E_RNA) where: Base-Base interactions energy: -41.031 where: short stacking energy: -28.754 Base-Backbone interact. energy: -0.020 local terms energy: -60.098333 where: bonds (distance) C4'-P energy: -14.829 bonds (distance) P-C4' energy: -18.824 flat angles C4'-P-C4' energy: -13.601 flat angles P-C4'-P energy: -12.519 tors. eta vs tors. theta energy: -0.325 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: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -392.553421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.553421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.553421 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -116.851 Base-Backbone interact. energy: -0.090 local terms energy: -130.131179 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -383.710357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.710357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.710357 (E_RNA) where: Base-Base interactions energy: -258.927 where: short stacking energy: -111.733 Base-Backbone interact. energy: -0.295 local terms energy: -124.488656 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -33.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -375.382804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.382804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.382804 (E_RNA) where: Base-Base interactions energy: -254.702 where: short stacking energy: -115.783 Base-Backbone interact. energy: -0.638 local terms energy: -120.042472 where: bonds (distance) C4'-P energy: -22.026 bonds (distance) P-C4' energy: -19.080 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -14.871 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -347.933534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.933534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.933534 (E_RNA) where: Base-Base interactions energy: -241.949 where: short stacking energy: -97.383 Base-Backbone interact. energy: -0.267 local terms energy: -105.717631 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -17.478 flat angles C4'-P-C4' energy: -22.161 flat angles P-C4'-P energy: -13.548 tors. eta vs tors. theta energy: -32.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -358.381224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.381224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.381224 (E_RNA) where: Base-Base interactions energy: -246.169 where: short stacking energy: -105.275 Base-Backbone interact. energy: -0.449 local terms energy: -111.763090 where: bonds (distance) C4'-P energy: -15.831 bonds (distance) P-C4' energy: -22.891 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -34.902 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -350.852929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.852929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.852929 (E_RNA) where: Base-Base interactions energy: -241.496 where: short stacking energy: -104.939 Base-Backbone interact. energy: -0.753 local terms energy: -108.603472 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -19.414 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -30.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -309.853551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.853551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.853551 (E_RNA) where: Base-Base interactions energy: -209.559 where: short stacking energy: -91.306 Base-Backbone interact. energy: -0.462 local terms energy: -99.832269 where: bonds (distance) C4'-P energy: -22.151 bonds (distance) P-C4' energy: -14.688 flat angles C4'-P-C4' energy: -18.306 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -30.714 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: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -221.951252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.951252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.951252 (E_RNA) where: Base-Base interactions energy: -138.579 where: short stacking energy: -65.385 Base-Backbone interact. energy: -0.438 local terms energy: -82.934269 where: bonds (distance) C4'-P energy: -15.063 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -15.129 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -12.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -134.990826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.990826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.990826 (E_RNA) where: Base-Base interactions energy: -49.734 where: short stacking energy: -50.635 Base-Backbone interact. energy: -0.265 local terms energy: -84.991650 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -23.201 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -13.062 tors. eta vs tors. theta energy: -12.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -105.371062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.371062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.371062 (E_RNA) where: Base-Base interactions energy: -52.298 where: short stacking energy: -40.500 Base-Backbone interact. energy: -0.090 local terms energy: -52.982803 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -14.598 flat angles P-C4'-P energy: -5.276 tors. eta vs tors. theta energy: 4.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -392.950830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.950830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.950830 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.691 local terms energy: -125.110131 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -386.282428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.282428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.282428 (E_RNA) where: Base-Base interactions energy: -267.598 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.598 local terms energy: -118.086589 where: bonds (distance) C4'-P energy: -24.748 bonds (distance) P-C4' energy: -19.008 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -15.580 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: 10 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -374.913792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.913792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.913792 (E_RNA) where: Base-Base interactions energy: -255.028 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.039 local terms energy: -119.847436 where: bonds (distance) C4'-P energy: -16.301 bonds (distance) P-C4' energy: -25.606 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -360.256462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.256462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.256462 (E_RNA) where: Base-Base interactions energy: -240.933 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.487 local terms energy: -118.836211 where: bonds (distance) C4'-P energy: -22.743 bonds (distance) P-C4' energy: -22.167 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -32.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -368.562215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.562215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.562215 (E_RNA) where: Base-Base interactions energy: -259.788 where: short stacking energy: -115.877 Base-Backbone interact. energy: -0.016 local terms energy: -108.758276 where: bonds (distance) C4'-P energy: -15.680 bonds (distance) P-C4' energy: -16.782 flat angles C4'-P-C4' energy: -22.359 flat angles P-C4'-P energy: -18.340 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: 6, replica: 3 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -351.628601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.628601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.628601 (E_RNA) where: Base-Base interactions energy: -239.556 where: short stacking energy: -95.720 Base-Backbone interact. energy: -0.321 local terms energy: -111.751098 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -24.636 flat angles C4'-P-C4' energy: -17.346 flat angles P-C4'-P energy: -16.334 tors. eta vs tors. theta energy: -30.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -305.685471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.685471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.685471 (E_RNA) where: Base-Base interactions energy: -203.514 where: short stacking energy: -77.561 Base-Backbone interact. energy: -0.160 local terms energy: -102.011642 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -9.858 tors. eta vs tors. theta energy: -22.920 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: 6 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -240.617893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.617893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.617893 (E_RNA) where: Base-Base interactions energy: -142.950 where: short stacking energy: -71.003 Base-Backbone interact. energy: -0.192 local terms energy: -97.475673 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -19.811 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -21.012 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: 310 Temperature: 1.300000 Total energy: -107.887196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.887196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.887196 (E_RNA) where: Base-Base interactions energy: -46.699 where: short stacking energy: -35.273 Base-Backbone interact. energy: -1.649 local terms energy: -59.539514 where: bonds (distance) C4'-P energy: -14.022 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: 3.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -104.218211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.218211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.218211 (E_RNA) where: Base-Base interactions energy: -32.347 where: short stacking energy: -30.536 Base-Backbone interact. energy: 4.167 local terms energy: -76.038238 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -24.212 flat angles C4'-P-C4' energy: -15.768 flat angles P-C4'-P energy: -11.120 tors. eta vs tors. theta energy: -3.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -398.688640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.688640 (E_RNA) where: Base-Base interactions energy: -274.154 where: short stacking energy: -118.855 Base-Backbone interact. energy: -0.011 local terms energy: -124.523879 where: bonds (distance) C4'-P energy: -24.060 bonds (distance) P-C4' energy: -25.203 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -16.910 tors. eta vs tors. theta energy: -34.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -384.321806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.321806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.321806 (E_RNA) where: Base-Base interactions energy: -258.805 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.054 local terms energy: -125.463510 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -33.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -369.838704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.838704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.838704 (E_RNA) where: Base-Base interactions energy: -255.876 where: short stacking energy: -115.753 Base-Backbone interact. energy: -0.337 local terms energy: -113.625269 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -22.078 flat angles C4'-P-C4' energy: -23.114 flat angles P-C4'-P energy: -14.074 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: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -378.040282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.040282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.040282 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -112.186 Base-Backbone interact. energy: -0.041 local terms energy: -120.302502 where: bonds (distance) C4'-P energy: -18.720 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -24.202 flat angles P-C4'-P energy: -21.016 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -363.996058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.996058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.996058 (E_RNA) where: Base-Base interactions energy: -251.797 where: short stacking energy: -117.349 Base-Backbone interact. energy: 1.204 local terms energy: -113.402449 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -17.411 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -32.136 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: 3 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -345.917146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.917146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.917146 (E_RNA) where: Base-Base interactions energy: -240.723 where: short stacking energy: -102.842 Base-Backbone interact. energy: -0.140 local terms energy: -105.053998 where: bonds (distance) C4'-P energy: -15.723 bonds (distance) P-C4' energy: -19.403 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -14.616 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: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -307.145103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.145103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.145103 (E_RNA) where: Base-Base interactions energy: -197.890 where: short stacking energy: -71.117 Base-Backbone interact. energy: -0.129 local terms energy: -109.125293 where: bonds (distance) C4'-P energy: -20.850 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -22.083 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -26.152 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: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -264.225283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.225283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.225283 (E_RNA) where: Base-Base interactions energy: -167.197 where: short stacking energy: -77.698 Base-Backbone interact. energy: -0.054 local terms energy: -96.974986 where: bonds (distance) C4'-P energy: -15.794 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -8.543 tors. eta vs tors. theta energy: -21.710 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -114.544913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.544913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.544913 (E_RNA) where: Base-Base interactions energy: -50.574 where: short stacking energy: -46.802 Base-Backbone interact. energy: -0.325 local terms energy: -63.646165 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -15.656 flat angles C4'-P-C4' energy: -17.314 flat angles P-C4'-P energy: -7.821 tors. eta vs tors. theta energy: -1.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -117.336352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.336352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.336352 (E_RNA) where: Base-Base interactions energy: -39.501 where: short stacking energy: -38.966 Base-Backbone interact. energy: -0.057 local terms energy: -77.778235 where: bonds (distance) C4'-P energy: -23.783 bonds (distance) P-C4' energy: -15.831 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: -4.793 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: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -380.778942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.778942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.778942 (E_RNA) where: Base-Base interactions energy: -257.352 where: short stacking energy: -115.241 Base-Backbone interact. energy: 0.184 local terms energy: -123.611047 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.316 tors. eta vs tors. theta energy: -35.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -391.366796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.366796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.366796 (E_RNA) where: Base-Base interactions energy: -266.565 where: short stacking energy: -121.968 Base-Backbone interact. energy: -0.027 local terms energy: -124.774744 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -22.173 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -38.731 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -379.785744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.785744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.785744 (E_RNA) where: Base-Base interactions energy: -256.004 where: short stacking energy: -117.560 Base-Backbone interact. energy: -0.164 local terms energy: -123.617299 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -22.580 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -34.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -368.359421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.359421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.359421 (E_RNA) where: Base-Base interactions energy: -248.417 where: short stacking energy: -107.375 Base-Backbone interact. energy: -0.704 local terms energy: -119.238436 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -23.235 flat angles C4'-P-C4' energy: -23.830 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -32.066 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -354.313760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.313760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.313760 (E_RNA) where: Base-Base interactions energy: -231.221 where: short stacking energy: -100.794 Base-Backbone interact. energy: -0.333 local terms energy: -122.760288 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -350.087338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.087338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.087338 (E_RNA) where: Base-Base interactions energy: -240.893 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.055 local terms energy: -109.138986 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -35.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -303.578881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.578881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.578881 (E_RNA) where: Base-Base interactions energy: -207.885 where: short stacking energy: -85.450 Base-Backbone interact. energy: 0.147 local terms energy: -95.840391 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -18.548 flat angles C4'-P-C4' energy: -17.949 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -23.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -234.121822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.121822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.121822 (E_RNA) where: Base-Base interactions energy: -146.689 where: short stacking energy: -64.701 Base-Backbone interact. energy: -0.696 local terms energy: -86.736432 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -17.223 flat angles C4'-P-C4' energy: -18.183 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -14.045 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: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -149.955602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.955602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.955602 (E_RNA) where: Base-Base interactions energy: -79.079 where: short stacking energy: -44.849 Base-Backbone interact. energy: -0.348 local terms energy: -70.528959 where: bonds (distance) C4'-P energy: -17.318 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -3.728 tors. eta vs tors. theta energy: -7.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -118.113953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.113953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.113953 (E_RNA) where: Base-Base interactions energy: -42.638 where: short stacking energy: -33.948 Base-Backbone interact. energy: -0.325 local terms energy: -75.151533 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -9.076 flat angles P-C4'-P energy: -13.639 tors. eta vs tors. theta energy: -6.618 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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -392.243121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.243121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.243121 (E_RNA) where: Base-Base interactions energy: -270.894 where: short stacking energy: -123.163 Base-Backbone interact. energy: 0.381 local terms energy: -121.730492 where: bonds (distance) C4'-P energy: -18.397 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.216 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: 2, replica: 8 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -384.441004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.441004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.441004 (E_RNA) where: Base-Base interactions energy: -260.370 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.001 local terms energy: -124.069958 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -23.343 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -34.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -388.464710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.464710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.464710 (E_RNA) where: Base-Base interactions energy: -261.759 where: short stacking energy: -116.531 Base-Backbone interact. energy: -0.054 local terms energy: -126.652131 where: bonds (distance) C4'-P energy: -21.502 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -24.742 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -359.487912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.487912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.487912 (E_RNA) where: Base-Base interactions energy: -246.143 where: short stacking energy: -108.233 Base-Backbone interact. energy: -0.102 local terms energy: -113.243324 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -19.779 flat angles C4'-P-C4' energy: -23.914 flat angles P-C4'-P energy: -13.031 tors. eta vs tors. theta energy: -35.154 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: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -365.556193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.556193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.556193 (E_RNA) where: Base-Base interactions energy: -249.313 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.001 local terms energy: -116.241859 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -35.680 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: 313 Temperature: 1.150000 Total energy: -350.833953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.833953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.833953 (E_RNA) where: Base-Base interactions energy: -248.557 where: short stacking energy: -110.877 Base-Backbone interact. energy: 1.270 local terms energy: -103.547923 where: bonds (distance) C4'-P energy: -16.313 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -20.517 flat angles P-C4'-P energy: -12.011 tors. eta vs tors. theta energy: -33.065 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: 313 Temperature: 1.200000 Total energy: -301.389191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.389191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.389191 (E_RNA) where: Base-Base interactions energy: -210.429 where: short stacking energy: -96.421 Base-Backbone interact. energy: -0.025 local terms energy: -90.934541 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -10.752 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -227.382877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.382877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.382877 (E_RNA) where: Base-Base interactions energy: -144.613 where: short stacking energy: -60.755 Base-Backbone interact. energy: -0.843 local terms energy: -81.927155 where: bonds (distance) C4'-P energy: -13.839 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -11.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -127.404275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.404275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.404275 (E_RNA) where: Base-Base interactions energy: -48.347 where: short stacking energy: -30.890 Base-Backbone interact. energy: -2.605 local terms energy: -76.452368 where: bonds (distance) C4'-P energy: -14.877 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: 2.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -105.396988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.396988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.396988 (E_RNA) where: Base-Base interactions energy: -44.806 where: short stacking energy: -40.413 Base-Backbone interact. energy: -0.190 local terms energy: -60.400792 where: bonds (distance) C4'-P energy: -19.263 bonds (distance) P-C4' energy: -13.425 flat angles C4'-P-C4' energy: -13.817 flat angles P-C4'-P energy: -11.247 tors. eta vs tors. theta energy: -2.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -375.011668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.011668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.011668 (E_RNA) where: Base-Base interactions energy: -258.316 where: short stacking energy: -106.166 Base-Backbone interact. energy: 0.192 local terms energy: -116.888163 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -30.238 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -385.251213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.251213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.251213 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -122.373 Base-Backbone interact. energy: -0.631 local terms energy: -125.000582 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -21.144 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: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -383.084998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.084998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.084998 (E_RNA) where: Base-Base interactions energy: -257.235 where: short stacking energy: -116.374 Base-Backbone interact. energy: -0.107 local terms energy: -125.743499 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -25.818 flat angles C4'-P-C4' energy: -25.184 flat angles P-C4'-P energy: -16.505 tors. eta vs tors. theta energy: -37.423 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -368.430517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.430517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.430517 (E_RNA) where: Base-Base interactions energy: -245.700 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.418 local terms energy: -122.312616 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -37.477 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: 314 Temperature: 1.100000 Total energy: -355.802138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.802138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.802138 (E_RNA) where: Base-Base interactions energy: -242.232 where: short stacking energy: -100.786 Base-Backbone interact. energy: -0.260 local terms energy: -113.309908 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -7.548 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -354.050870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.050870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.050870 (E_RNA) where: Base-Base interactions energy: -236.081 where: short stacking energy: -100.863 Base-Backbone interact. energy: -0.490 local terms energy: -117.479535 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -25.959 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -13.623 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -299.507704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.507704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.507704 (E_RNA) where: Base-Base interactions energy: -196.846 where: short stacking energy: -88.291 Base-Backbone interact. energy: -1.971 local terms energy: -100.691078 where: bonds (distance) C4'-P energy: -18.487 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -22.850 flat angles P-C4'-P energy: -13.554 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: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -212.732133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.732133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.732133 (E_RNA) where: Base-Base interactions energy: -121.872 where: short stacking energy: -57.424 Base-Backbone interact. energy: -0.405 local terms energy: -90.454484 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -6.468 tors. eta vs tors. theta energy: -13.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -119.383801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.383801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.383801 (E_RNA) where: Base-Base interactions energy: -62.114 where: short stacking energy: -32.563 Base-Backbone interact. energy: -0.733 local terms energy: -56.536393 where: bonds (distance) C4'-P energy: -13.237 bonds (distance) P-C4' energy: -20.935 flat angles C4'-P-C4' energy: -12.928 flat angles P-C4'-P energy: -9.822 tors. eta vs tors. theta energy: 0.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -114.357595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.357595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.357595 (E_RNA) where: Base-Base interactions energy: -31.393 where: short stacking energy: -30.916 Base-Backbone interact. energy: -0.067 local terms energy: -82.897127 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -19.593 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -10.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -404.143092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.143092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.143092 (E_RNA) where: Base-Base interactions energy: -270.143 where: short stacking energy: -121.515 Base-Backbone interact. energy: -0.501 local terms energy: -133.499168 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -36.470 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: 2 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -392.832672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832672 (E_RNA) where: Base-Base interactions energy: -268.380 where: short stacking energy: -118.898 Base-Backbone interact. energy: -0.004 local terms energy: -124.448398 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -383.768568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.768568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.768568 (E_RNA) where: Base-Base interactions energy: -262.225 where: short stacking energy: -112.075 Base-Backbone interact. energy: -0.736 local terms energy: -120.807596 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -33.066 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: 4, replica: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -367.226393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.226393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.226393 (E_RNA) where: Base-Base interactions energy: -260.069 where: short stacking energy: -115.993 Base-Backbone interact. energy: -0.012 local terms energy: -107.145016 where: bonds (distance) C4'-P energy: -17.523 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -13.298 tors. eta vs tors. theta energy: -32.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -372.007350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.007350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.007350 (E_RNA) where: Base-Base interactions energy: -253.099 where: short stacking energy: -118.960 Base-Backbone interact. energy: -0.002 local terms energy: -118.906110 where: bonds (distance) C4'-P energy: -15.855 bonds (distance) P-C4' energy: -22.573 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -20.051 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: 7 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -314.503367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.503367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.503367 (E_RNA) where: Base-Base interactions energy: -206.349 where: short stacking energy: -94.424 Base-Backbone interact. energy: 0.408 local terms energy: -108.562886 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.860 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -25.301 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -355.517800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.517800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.517800 (E_RNA) where: Base-Base interactions energy: -247.947 where: short stacking energy: -111.732 Base-Backbone interact. energy: -0.036 local terms energy: -107.534789 where: bonds (distance) C4'-P energy: -15.885 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.592 tors. eta vs tors. theta energy: -32.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -231.432356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.432356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.432356 (E_RNA) where: Base-Base interactions energy: -139.831 where: short stacking energy: -66.900 Base-Backbone interact. energy: -0.410 local terms energy: -91.191254 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -13.160 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -16.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -124.589252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.589252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.589252 (E_RNA) where: Base-Base interactions energy: -39.174 where: short stacking energy: -38.805 Base-Backbone interact. energy: -0.325 local terms energy: -85.089909 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -20.244 flat angles P-C4'-P energy: -9.432 tors. eta vs tors. theta energy: -12.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -110.969175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.969175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.969175 (E_RNA) where: Base-Base interactions energy: -38.390 where: short stacking energy: -38.390 Base-Backbone interact. energy: -0.144 local terms energy: -72.435493 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -16.750 flat angles P-C4'-P energy: -6.805 tors. eta vs tors. theta energy: -4.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -395.633655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.633655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.633655 (E_RNA) where: Base-Base interactions energy: -261.099 where: short stacking energy: -121.946 Base-Backbone interact. energy: -0.788 local terms energy: -133.746326 where: bonds (distance) C4'-P energy: -25.691 bonds (distance) P-C4' energy: -23.404 flat angles C4'-P-C4' energy: -25.164 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -36.900 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: 2, replica: 2 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -387.070379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.070379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.070379 (E_RNA) where: Base-Base interactions energy: -260.490 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.001 local terms energy: -126.579280 where: bonds (distance) C4'-P energy: -23.829 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -35.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -386.662796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.662796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.662796 (E_RNA) where: Base-Base interactions energy: -264.509 where: short stacking energy: -123.131 Base-Backbone interact. energy: -0.122 local terms energy: -122.031868 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -24.091 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -37.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -375.740655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.740655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.740655 (E_RNA) where: Base-Base interactions energy: -255.029 where: short stacking energy: -115.061 Base-Backbone interact. energy: -0.634 local terms energy: -120.077772 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -15.183 tors. eta vs tors. theta energy: -35.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -355.424381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.424381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.424381 (E_RNA) where: Base-Base interactions energy: -240.919 where: short stacking energy: -100.838 Base-Backbone interact. energy: -0.144 local terms energy: -114.361698 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -14.594 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -315.016507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.016507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.016507 (E_RNA) where: Base-Base interactions energy: -200.703 where: short stacking energy: -92.429 Base-Backbone interact. energy: -0.135 local terms energy: -114.178798 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -14.111 tors. eta vs tors. theta energy: -31.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -348.514956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.514956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.514956 (E_RNA) where: Base-Base interactions energy: -246.945 where: short stacking energy: -105.456 Base-Backbone interact. energy: -0.010 local terms energy: -101.560334 where: bonds (distance) C4'-P energy: -15.094 bonds (distance) P-C4' energy: -14.114 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -16.668 tors. eta vs tors. theta energy: -32.294 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: 6 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -255.234902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.234902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.234902 (E_RNA) where: Base-Base interactions energy: -164.240 where: short stacking energy: -71.589 Base-Backbone interact. energy: -0.103 local terms energy: -90.891964 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -19.758 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -18.000 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: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -122.715555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.715555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.715555 (E_RNA) where: Base-Base interactions energy: -47.562 where: short stacking energy: -35.892 Base-Backbone interact. energy: -0.709 local terms energy: -74.444513 where: bonds (distance) C4'-P energy: -21.340 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -12.554 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -3.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -112.154440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.154440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.154440 (E_RNA) where: Base-Base interactions energy: -41.200 where: short stacking energy: -26.639 Base-Backbone interact. energy: -1.081 local terms energy: -69.873064 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -15.230 flat angles C4'-P-C4' energy: -18.505 flat angles P-C4'-P energy: -12.582 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -395.938053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.938053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.938053 (E_RNA) where: Base-Base interactions energy: -271.692 where: short stacking energy: -119.599 Base-Backbone interact. energy: -0.294 local terms energy: -123.951179 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -387.662983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.662983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.662983 (E_RNA) where: Base-Base interactions energy: -261.704 where: short stacking energy: -118.440 Base-Backbone interact. energy: 0.010 local terms energy: -125.968916 where: bonds (distance) C4'-P energy: -20.599 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -20.919 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: 3, replica: 10 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -384.446681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.446681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.446681 (E_RNA) where: Base-Base interactions energy: -264.423 where: short stacking energy: -121.687 Base-Backbone interact. energy: -0.010 local terms energy: -120.013119 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -25.423 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -37.907 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: 9 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -372.825267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.825267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.825267 (E_RNA) where: Base-Base interactions energy: -255.597 where: short stacking energy: -118.036 Base-Backbone interact. energy: -0.871 local terms energy: -116.357483 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -22.710 flat angles C4'-P-C4' energy: -21.828 flat angles P-C4'-P energy: -12.448 tors. eta vs tors. theta energy: -36.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -356.680220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.680220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.680220 (E_RNA) where: Base-Base interactions energy: -247.312 where: short stacking energy: -108.477 Base-Backbone interact. energy: -0.203 local terms energy: -109.165174 where: bonds (distance) C4'-P energy: -18.324 bonds (distance) P-C4' energy: -21.940 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.195 tors. eta vs tors. theta energy: -31.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -358.544537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.544537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.544537 (E_RNA) where: Base-Base interactions energy: -245.303 where: short stacking energy: -102.755 Base-Backbone interact. energy: -0.105 local terms energy: -113.136728 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -22.082 flat angles P-C4'-P energy: -16.006 tors. eta vs tors. theta energy: -28.685 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: 7, replica: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -310.425957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.425957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.425957 (E_RNA) where: Base-Base interactions energy: -204.735 where: short stacking energy: -97.182 Base-Backbone interact. energy: -0.003 local terms energy: -105.688181 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -14.145 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -30.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -208.332848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.332848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.332848 (E_RNA) where: Base-Base interactions energy: -132.490 where: short stacking energy: -52.055 Base-Backbone interact. energy: -0.846 local terms energy: -74.997194 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -13.463 flat angles P-C4'-P energy: -13.637 tors. eta vs tors. theta energy: -4.922 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: 5 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -114.985709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.985709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.985709 (E_RNA) where: Base-Base interactions energy: -41.583 where: short stacking energy: -28.752 Base-Backbone interact. energy: 0.387 local terms energy: -73.789763 where: bonds (distance) C4'-P energy: -20.889 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -15.930 flat angles P-C4'-P energy: -10.636 tors. eta vs tors. theta energy: -4.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -112.359919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.359919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.359919 (E_RNA) where: Base-Base interactions energy: -34.927 where: short stacking energy: -31.698 Base-Backbone interact. energy: -0.272 local terms energy: -77.161100 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -18.507 tors. eta vs tors. theta energy: -1.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -391.920313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.920313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.920313 (E_RNA) where: Base-Base interactions energy: -263.476 where: short stacking energy: -120.598 Base-Backbone interact. energy: -0.003 local terms energy: -128.441255 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -34.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -381.149136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.149136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.149136 (E_RNA) where: Base-Base interactions energy: -257.303 where: short stacking energy: -114.222 Base-Backbone interact. energy: -0.237 local terms energy: -123.609232 where: bonds (distance) C4'-P energy: -23.564 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -35.260 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: 10 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -375.779291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.779291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.779291 (E_RNA) where: Base-Base interactions energy: -253.918 where: short stacking energy: -111.078 Base-Backbone interact. energy: -0.728 local terms energy: -121.132986 where: bonds (distance) C4'-P energy: -24.451 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -31.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -373.477097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.477097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.477097 (E_RNA) where: Base-Base interactions energy: -255.501 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.074 local terms energy: -117.901802 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.949 flat angles C4'-P-C4' energy: -20.509 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -369.813889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.813889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.813889 (E_RNA) where: Base-Base interactions energy: -249.681 where: short stacking energy: -111.928 Base-Backbone interact. energy: 0.505 local terms energy: -120.638440 where: bonds (distance) C4'-P energy: -20.091 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -17.550 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -349.967119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.967119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.967119 (E_RNA) where: Base-Base interactions energy: -238.142 where: short stacking energy: -97.435 Base-Backbone interact. energy: -0.111 local terms energy: -111.713948 where: bonds (distance) C4'-P energy: -14.526 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -15.943 tors. eta vs tors. theta energy: -32.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -302.227438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.227438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.227438 (E_RNA) where: Base-Base interactions energy: -198.153 where: short stacking energy: -89.683 Base-Backbone interact. energy: -0.004 local terms energy: -104.071391 where: bonds (distance) C4'-P energy: -17.458 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -17.874 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -31.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -193.368757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.368757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.368757 (E_RNA) where: Base-Base interactions energy: -118.440 where: short stacking energy: -63.155 Base-Backbone interact. energy: -0.254 local terms energy: -74.674373 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -12.480 flat angles C4'-P-C4' energy: -16.358 flat angles P-C4'-P energy: -16.367 tors. eta vs tors. theta energy: -6.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -117.912533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.912533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.912533 (E_RNA) where: Base-Base interactions energy: -43.507 where: short stacking energy: -35.854 Base-Backbone interact. energy: 3.023 local terms energy: -77.428152 where: bonds (distance) C4'-P energy: -19.143 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -22.159 flat angles P-C4'-P energy: -11.093 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -113.905438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.905438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.905438 (E_RNA) where: Base-Base interactions energy: -41.887 where: short stacking energy: -41.887 Base-Backbone interact. energy: -0.119 local terms energy: -71.899613 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -16.991 flat angles P-C4'-P energy: -11.089 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -398.265708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.265708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.265708 (E_RNA) where: Base-Base interactions energy: -270.578 where: short stacking energy: -122.432 Base-Backbone interact. energy: -0.550 local terms energy: -127.137014 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -388.198740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.198740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.198740 (E_RNA) where: Base-Base interactions energy: -263.321 where: short stacking energy: -115.794 Base-Backbone interact. energy: -0.363 local terms energy: -124.515300 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -37.965 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: 2 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -381.834921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.834921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.834921 (E_RNA) where: Base-Base interactions energy: -262.194 where: short stacking energy: -117.317 Base-Backbone interact. energy: -0.003 local terms energy: -119.637926 where: bonds (distance) C4'-P energy: -21.413 bonds (distance) P-C4' energy: -20.181 flat angles C4'-P-C4' energy: -21.345 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -35.569 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: 9 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -382.719010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.719010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.719010 (E_RNA) where: Base-Base interactions energy: -257.225 where: short stacking energy: -114.783 Base-Backbone interact. energy: -1.474 local terms energy: -124.020187 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -36.585 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -360.302654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.302654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.302654 (E_RNA) where: Base-Base interactions energy: -235.991 where: short stacking energy: -101.512 Base-Backbone interact. energy: -0.150 local terms energy: -124.160860 where: bonds (distance) C4'-P energy: -22.686 bonds (distance) P-C4' energy: -23.430 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -34.469 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: 7 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -314.951634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.951634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.951634 (E_RNA) where: Base-Base interactions energy: -219.244 where: short stacking energy: -93.516 Base-Backbone interact. energy: -0.164 local terms energy: -95.543242 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -12.578 flat angles C4'-P-C4' energy: -17.933 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -27.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -341.329700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.329700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.329700 (E_RNA) where: Base-Base interactions energy: -238.323 where: short stacking energy: -98.621 Base-Backbone interact. energy: -0.176 local terms energy: -102.829973 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -14.251 flat angles C4'-P-C4' energy: -20.239 flat angles P-C4'-P energy: -12.717 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -214.511220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.511220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.511220 (E_RNA) where: Base-Base interactions energy: -125.289 where: short stacking energy: -58.180 Base-Backbone interact. energy: 1.013 local terms energy: -90.235664 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -19.450 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -18.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -115.215896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.215896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.215896 (E_RNA) where: Base-Base interactions energy: -45.236 where: short stacking energy: -43.986 Base-Backbone interact. energy: -0.844 local terms energy: -69.135521 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -15.391 flat angles P-C4'-P energy: -8.303 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -121.105997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -121.105997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -121.105997 (E_RNA) where: Base-Base interactions energy: -41.504 where: short stacking energy: -27.523 Base-Backbone interact. energy: -0.582 local terms energy: -79.019525 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: 1.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -399.253159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.253159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.253159 (E_RNA) where: Base-Base interactions energy: -269.869 where: short stacking energy: -119.881 Base-Backbone interact. energy: 0.107 local terms energy: -129.491273 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -28.479 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -378.405250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.405250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.405250 (E_RNA) where: Base-Base interactions energy: -257.057 where: short stacking energy: -117.539 Base-Backbone interact. energy: -0.861 local terms energy: -120.487888 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -24.395 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.246 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: 320 Temperature: 1.000000 Total energy: -384.051644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.051644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.051644 (E_RNA) where: Base-Base interactions energy: -258.203 where: short stacking energy: -115.359 Base-Backbone interact. energy: -2.438 local terms energy: -123.410894 where: bonds (distance) C4'-P energy: -19.011 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.441 tors. eta vs tors. theta energy: -37.237 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: 320 Temperature: 1.050000 Total energy: -363.959943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.959943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.959943 (E_RNA) where: Base-Base interactions energy: -246.278 where: short stacking energy: -110.406 Base-Backbone interact. energy: -0.072 local terms energy: -117.610644 where: bonds (distance) C4'-P energy: -18.854 bonds (distance) P-C4' energy: -19.875 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -34.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -357.452544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.452544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.452544 (E_RNA) where: Base-Base interactions energy: -238.180 where: short stacking energy: -104.869 Base-Backbone interact. energy: -0.011 local terms energy: -119.261926 where: bonds (distance) C4'-P energy: -20.641 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -14.680 tors. eta vs tors. theta energy: -31.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -320.352183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.352183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.352183 (E_RNA) where: Base-Base interactions energy: -210.247 where: short stacking energy: -92.081 Base-Backbone interact. energy: -0.915 local terms energy: -109.189925 where: bonds (distance) C4'-P energy: -26.437 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -28.077 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: 3 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -327.456578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.456578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.456578 (E_RNA) where: Base-Base interactions energy: -222.301 where: short stacking energy: -97.530 Base-Backbone interact. energy: -0.417 local terms energy: -104.738115 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -15.608 flat angles C4'-P-C4' energy: -24.911 flat angles P-C4'-P energy: -14.733 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -225.031477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.031477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.031477 (E_RNA) where: Base-Base interactions energy: -148.338 where: short stacking energy: -59.208 Base-Backbone interact. energy: 0.338 local terms energy: -77.031378 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -20.210 flat angles P-C4'-P energy: -8.670 tors. eta vs tors. theta energy: -12.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -110.797479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.797479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.797479 (E_RNA) where: Base-Base interactions energy: -45.117 where: short stacking energy: -40.452 Base-Backbone interact. energy: 1.903 local terms energy: -67.583994 where: bonds (distance) C4'-P energy: -17.784 bonds (distance) P-C4' energy: -18.389 flat angles C4'-P-C4' energy: -14.649 flat angles P-C4'-P energy: -10.042 tors. eta vs tors. theta energy: -6.719 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: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -106.126046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.126046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.126046 (E_RNA) where: Base-Base interactions energy: -37.104 where: short stacking energy: -36.313 Base-Backbone interact. energy: -1.294 local terms energy: -67.727979 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -10.325 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: 0.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -397.812396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.812396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.812396 (E_RNA) where: Base-Base interactions energy: -275.346 where: short stacking energy: -123.929 Base-Backbone interact. energy: -0.845 local terms energy: -121.621378 where: bonds (distance) C4'-P energy: -19.825 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.254 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -386.613895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.613895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.613895 (E_RNA) where: Base-Base interactions energy: -270.958 where: short stacking energy: -116.406 Base-Backbone interact. energy: -0.984 local terms energy: -114.672165 where: bonds (distance) C4'-P energy: -19.357 bonds (distance) P-C4' energy: -20.284 flat angles C4'-P-C4' energy: -24.764 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -32.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -386.154565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.154565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.154565 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -123.861 Base-Backbone interact. energy: -0.004 local terms energy: -125.655793 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -36.063 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: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -374.240686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.240686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.240686 (E_RNA) where: Base-Base interactions energy: -247.391 where: short stacking energy: -108.072 Base-Backbone interact. energy: -1.757 local terms energy: -125.092863 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -360.318744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.318744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.318744 (E_RNA) where: Base-Base interactions energy: -241.767 where: short stacking energy: -106.689 Base-Backbone interact. energy: -0.172 local terms energy: -118.380036 where: bonds (distance) C4'-P energy: -20.023 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -28.904 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -30.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -362.950454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.950454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.950454 (E_RNA) where: Base-Base interactions energy: -248.899 where: short stacking energy: -114.364 Base-Backbone interact. energy: -0.386 local terms energy: -113.666100 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -18.976 flat angles P-C4'-P energy: -17.532 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -333.599759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.599759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.599759 (E_RNA) where: Base-Base interactions energy: -225.705 where: short stacking energy: -95.195 Base-Backbone interact. energy: -0.447 local terms energy: -107.447610 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -23.030 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -30.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -209.733286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.733286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.733286 (E_RNA) where: Base-Base interactions energy: -133.420 where: short stacking energy: -64.587 Base-Backbone interact. energy: -0.152 local terms energy: -76.160756 where: bonds (distance) C4'-P energy: -13.503 bonds (distance) P-C4' energy: -19.655 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -12.400 tors. eta vs tors. theta energy: -14.142 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: 321 Temperature: 1.300000 Total energy: -149.811045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.811045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.811045 (E_RNA) where: Base-Base interactions energy: -68.441 where: short stacking energy: -40.291 Base-Backbone interact. energy: -0.236 local terms energy: -81.133317 where: bonds (distance) C4'-P energy: -20.107 bonds (distance) P-C4' energy: -17.518 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -116.283162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.283162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.283162 (E_RNA) where: Base-Base interactions energy: -46.728 where: short stacking energy: -46.728 Base-Backbone interact. energy: -0.404 local terms energy: -69.150951 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -15.618 flat angles C4'-P-C4' energy: -19.386 flat angles P-C4'-P energy: -4.032 tors. eta vs tors. theta energy: -8.622 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: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -398.260940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.260940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.260940 (E_RNA) where: Base-Base interactions energy: -272.343 where: short stacking energy: -126.862 Base-Backbone interact. energy: -0.222 local terms energy: -125.695732 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -23.506 flat angles C4'-P-C4' energy: -27.640 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -35.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -388.103905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.103905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.103905 (E_RNA) where: Base-Base interactions energy: -257.640 where: short stacking energy: -118.718 Base-Backbone interact. energy: -0.004 local terms energy: -130.459517 where: bonds (distance) C4'-P energy: -26.859 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -384.299370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.299370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.299370 (E_RNA) where: Base-Base interactions energy: -255.912 where: short stacking energy: -112.485 Base-Backbone interact. energy: -0.177 local terms energy: -128.210659 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -32.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -370.137717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.137717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.137717 (E_RNA) where: Base-Base interactions energy: -252.893 where: short stacking energy: -118.892 Base-Backbone interact. energy: -0.059 local terms energy: -117.185682 where: bonds (distance) C4'-P energy: -17.768 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -25.303 flat angles P-C4'-P energy: -16.096 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: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -360.057272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.057272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.057272 (E_RNA) where: Base-Base interactions energy: -252.268 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.045 local terms energy: -107.744961 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -29.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -364.532944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.532944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.532944 (E_RNA) where: Base-Base interactions energy: -236.228 where: short stacking energy: -113.027 Base-Backbone interact. energy: -0.031 local terms energy: -128.273961 where: bonds (distance) C4'-P energy: -23.785 bonds (distance) P-C4' energy: -22.953 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -36.370 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -336.383804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.383804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.383804 (E_RNA) where: Base-Base interactions energy: -232.791 where: short stacking energy: -97.308 Base-Backbone interact. energy: 0.368 local terms energy: -103.961247 where: bonds (distance) C4'-P energy: -15.629 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -31.822 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: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -211.725288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.725288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.725288 (E_RNA) where: Base-Base interactions energy: -128.532 where: short stacking energy: -58.782 Base-Backbone interact. energy: -0.813 local terms energy: -82.380848 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -18.193 flat angles P-C4'-P energy: -10.802 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -109.668025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.668025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.668025 (E_RNA) where: Base-Base interactions energy: -44.558 where: short stacking energy: -28.636 Base-Backbone interact. energy: -0.457 local terms energy: -64.652596 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -14.768 flat angles C4'-P-C4' energy: -20.789 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: 4.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -106.028168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.028168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.028168 (E_RNA) where: Base-Base interactions energy: -44.472 where: short stacking energy: -28.870 Base-Backbone interact. energy: -0.291 local terms energy: -61.264340 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -16.607 flat angles C4'-P-C4' energy: -18.508 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: 4.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -393.702543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.702543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.702543 (E_RNA) where: Base-Base interactions energy: -267.379 where: short stacking energy: -118.101 Base-Backbone interact. energy: -0.003 local terms energy: -126.319937 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -21.023 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: 2, replica: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -392.598924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.598924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.598924 (E_RNA) where: Base-Base interactions energy: -267.896 where: short stacking energy: -124.272 Base-Backbone interact. energy: -0.001 local terms energy: -124.702138 where: bonds (distance) C4'-P energy: -15.398 bonds (distance) P-C4' energy: -23.488 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -39.369 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: 10 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -381.245205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.245205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.245205 (E_RNA) where: Base-Base interactions energy: -262.907 where: short stacking energy: -128.477 Base-Backbone interact. energy: -0.527 local terms energy: -117.810381 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -23.028 flat angles C4'-P-C4' energy: -24.880 flat angles P-C4'-P energy: -12.829 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: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -380.731117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.731117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.731117 (E_RNA) where: Base-Base interactions energy: -253.772 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.047 local terms energy: -126.911248 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -35.624 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: 9 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -375.083874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.083874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.083874 (E_RNA) where: Base-Base interactions energy: -251.703 where: short stacking energy: -115.936 Base-Backbone interact. energy: -0.580 local terms energy: -122.800933 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -18.644 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: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -353.090761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.090761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.090761 (E_RNA) where: Base-Base interactions energy: -249.292 where: short stacking energy: -110.763 Base-Backbone interact. energy: -0.774 local terms energy: -103.024696 where: bonds (distance) C4'-P energy: -17.359 bonds (distance) P-C4' energy: -12.503 flat angles C4'-P-C4' energy: -22.113 flat angles P-C4'-P energy: -15.845 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: 7, replica: 2 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -316.371298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.371298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.371298 (E_RNA) where: Base-Base interactions energy: -206.356 where: short stacking energy: -87.283 Base-Backbone interact. energy: -1.421 local terms energy: -108.594072 where: bonds (distance) C4'-P energy: -17.568 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -26.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -211.066511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.066511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.066511 (E_RNA) where: Base-Base interactions energy: -137.864 where: short stacking energy: -56.470 Base-Backbone interact. energy: -0.960 local terms energy: -72.242935 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -21.565 flat angles P-C4'-P energy: -13.931 tors. eta vs tors. theta energy: -3.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -113.483156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.483156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.483156 (E_RNA) where: Base-Base interactions energy: -43.286 where: short stacking energy: -40.667 Base-Backbone interact. energy: -0.244 local terms energy: -69.952757 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -14.731 flat angles C4'-P-C4' energy: -16.012 flat angles P-C4'-P energy: -12.780 tors. eta vs tors. theta energy: -4.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -107.103681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.103681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.103681 (E_RNA) where: Base-Base interactions energy: -29.548 where: short stacking energy: -26.700 Base-Backbone interact. energy: -0.900 local terms energy: -76.655197 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: -6.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -394.439934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.439934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.439934 (E_RNA) where: Base-Base interactions energy: -276.017 where: short stacking energy: -121.587 Base-Backbone interact. energy: -0.296 local terms energy: -118.126111 where: bonds (distance) C4'-P energy: -20.551 bonds (distance) P-C4' energy: -23.166 flat angles C4'-P-C4' energy: -21.772 flat angles P-C4'-P energy: -16.837 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -386.789121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.789121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.789121 (E_RNA) where: Base-Base interactions energy: -262.092 where: short stacking energy: -115.209 Base-Backbone interact. energy: -0.008 local terms energy: -124.689567 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -22.944 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -14.587 tors. eta vs tors. theta energy: -36.771 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: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -386.036306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.036306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.036306 (E_RNA) where: Base-Base interactions energy: -262.382 where: short stacking energy: -118.585 Base-Backbone interact. energy: 0.432 local terms energy: -124.086405 where: bonds (distance) C4'-P energy: -17.012 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -24.872 flat angles P-C4'-P energy: -19.645 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: 4, replica: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -366.893232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.893232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.893232 (E_RNA) where: Base-Base interactions energy: -245.400 where: short stacking energy: -112.281 Base-Backbone interact. energy: -0.427 local terms energy: -121.065796 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -26.077 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -368.293450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.293450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.293450 (E_RNA) where: Base-Base interactions energy: -262.625 where: short stacking energy: -119.644 Base-Backbone interact. energy: -0.415 local terms energy: -105.254162 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -15.722 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -15.600 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -359.610468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.610468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.610468 (E_RNA) where: Base-Base interactions energy: -240.419 where: short stacking energy: -110.708 Base-Backbone interact. energy: 0.166 local terms energy: -119.357854 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -25.065 flat angles C4'-P-C4' energy: -24.231 flat angles P-C4'-P energy: -15.920 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: 7, replica: 2 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -304.494989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.494989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.494989 (E_RNA) where: Base-Base interactions energy: -199.814 where: short stacking energy: -83.860 Base-Backbone interact. energy: 0.458 local terms energy: -105.138653 where: bonds (distance) C4'-P energy: -16.411 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -22.867 flat angles P-C4'-P energy: -15.273 tors. eta vs tors. theta energy: -26.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -223.074445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.074445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.074445 (E_RNA) where: Base-Base interactions energy: -140.672 where: short stacking energy: -70.471 Base-Backbone interact. energy: -0.053 local terms energy: -82.350045 where: bonds (distance) C4'-P energy: -13.342 bonds (distance) P-C4' energy: -21.821 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -12.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -115.043432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.043432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.043432 (E_RNA) where: Base-Base interactions energy: -38.058 where: short stacking energy: -29.098 Base-Backbone interact. energy: -0.521 local terms energy: -76.464004 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -18.441 flat angles C4'-P-C4' energy: -22.425 flat angles P-C4'-P energy: -10.668 tors. eta vs tors. theta energy: -3.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -99.678993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.678993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.678993 (E_RNA) where: Base-Base interactions energy: -36.975 where: short stacking energy: -32.356 Base-Backbone interact. energy: -0.686 local terms energy: -62.018349 where: bonds (distance) C4'-P energy: -18.384 bonds (distance) P-C4' energy: -20.172 flat angles C4'-P-C4' energy: -9.121 flat angles P-C4'-P energy: -16.679 tors. eta vs tors. theta energy: 2.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -388.745475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.745475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.745475 (E_RNA) where: Base-Base interactions energy: -259.266 where: short stacking energy: -126.944 Base-Backbone interact. energy: -0.244 local terms energy: -129.235626 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -40.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -383.905770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.905770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.905770 (E_RNA) where: Base-Base interactions energy: -261.059 where: short stacking energy: -115.591 Base-Backbone interact. energy: -0.002 local terms energy: -122.844719 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -21.101 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -34.620 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: 4 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -386.715646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.715646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.715646 (E_RNA) where: Base-Base interactions energy: -258.031 where: short stacking energy: -122.715 Base-Backbone interact. energy: -0.013 local terms energy: -128.670947 where: bonds (distance) C4'-P energy: -21.651 bonds (distance) P-C4' energy: -23.943 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -18.140 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -364.889184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.889184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.889184 (E_RNA) where: Base-Base interactions energy: -252.822 where: short stacking energy: -106.464 Base-Backbone interact. energy: -0.013 local terms energy: -112.053563 where: bonds (distance) C4'-P energy: -19.756 bonds (distance) P-C4' energy: -21.010 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -364.323673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.323673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.323673 (E_RNA) where: Base-Base interactions energy: -249.900 where: short stacking energy: -106.760 Base-Backbone interact. energy: 0.545 local terms energy: -114.968750 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -22.054 flat angles C4'-P-C4' energy: -20.237 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -30.481 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: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -302.827230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.827230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.827230 (E_RNA) where: Base-Base interactions energy: -208.632 where: short stacking energy: -84.173 Base-Backbone interact. energy: -0.030 local terms energy: -94.165317 where: bonds (distance) C4'-P energy: -19.146 bonds (distance) P-C4' energy: -22.568 flat angles C4'-P-C4' energy: -22.006 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -15.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -355.430051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.430051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.430051 (E_RNA) where: Base-Base interactions energy: -236.000 where: short stacking energy: -103.466 Base-Backbone interact. energy: -0.041 local terms energy: -119.388758 where: bonds (distance) C4'-P energy: -19.072 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -17.596 tors. eta vs tors. theta energy: -33.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -230.609214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.609214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.609214 (E_RNA) where: Base-Base interactions energy: -152.281 where: short stacking energy: -62.574 Base-Backbone interact. energy: -0.541 local terms energy: -77.786837 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -16.691 flat angles C4'-P-C4' energy: -16.275 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -9.523 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: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -113.397973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.397973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.397973 (E_RNA) where: Base-Base interactions energy: -41.956 where: short stacking energy: -41.956 Base-Backbone interact. energy: -0.141 local terms energy: -71.300697 where: bonds (distance) C4'-P energy: -16.535 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -14.796 flat angles P-C4'-P energy: -13.992 tors. eta vs tors. theta energy: -3.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -113.494720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.494720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.494720 (E_RNA) where: Base-Base interactions energy: -40.242 where: short stacking energy: -33.242 Base-Backbone interact. energy: -0.223 local terms energy: -73.030201 where: bonds (distance) C4'-P energy: -18.572 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -18.331 flat angles P-C4'-P energy: -12.109 tors. eta vs tors. theta energy: -4.563 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: 1, replica: 3 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -397.683377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.683377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.683377 (E_RNA) where: Base-Base interactions energy: -272.136 where: short stacking energy: -126.347 Base-Backbone interact. energy: -0.003 local terms energy: -125.544569 where: bonds (distance) C4'-P energy: -25.510 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.813 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: 2, replica: 8 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -385.774368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.774368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.774368 (E_RNA) where: Base-Base interactions energy: -256.755 where: short stacking energy: -118.240 Base-Backbone interact. energy: -0.077 local terms energy: -128.942190 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.411 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -374.551083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.551083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.551083 (E_RNA) where: Base-Base interactions energy: -254.650 where: short stacking energy: -112.242 Base-Backbone interact. energy: -0.048 local terms energy: -119.853098 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -20.917 flat angles P-C4'-P energy: -15.647 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: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -370.666960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.666960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.666960 (E_RNA) where: Base-Base interactions energy: -251.422 where: short stacking energy: -116.189 Base-Backbone interact. energy: -0.054 local terms energy: -119.190863 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -19.379 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -373.355758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.355758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.355758 (E_RNA) where: Base-Base interactions energy: -254.979 where: short stacking energy: -115.755 Base-Backbone interact. energy: 0.497 local terms energy: -118.874011 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.434 flat angles C4'-P-C4' energy: -24.676 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -294.723066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.723066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.723066 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.798 local terms energy: -103.668545 where: bonds (distance) C4'-P energy: -17.284 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -22.545 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: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -336.324163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.324163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.324163 (E_RNA) where: Base-Base interactions energy: -227.435 where: short stacking energy: -104.782 Base-Backbone interact. energy: -0.126 local terms energy: -108.763287 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -20.777 flat angles P-C4'-P energy: -14.283 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -239.391901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.391901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.391901 (E_RNA) where: Base-Base interactions energy: -158.829 where: short stacking energy: -65.003 Base-Backbone interact. energy: -1.098 local terms energy: -79.464914 where: bonds (distance) C4'-P energy: -14.707 bonds (distance) P-C4' energy: -19.239 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -10.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -120.597047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.597047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.597047 (E_RNA) where: Base-Base interactions energy: -50.799 where: short stacking energy: -38.355 Base-Backbone interact. energy: -1.221 local terms energy: -68.576796 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -16.228 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -5.630 tors. eta vs tors. theta energy: -1.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -105.771979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.771979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.771979 (E_RNA) where: Base-Base interactions energy: -37.317 where: short stacking energy: -36.770 Base-Backbone interact. energy: -0.430 local terms energy: -68.024917 where: bonds (distance) C4'-P energy: -16.958 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -18.676 flat angles P-C4'-P energy: -11.680 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: 1, replica: 3 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -391.092603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.092603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.092603 (E_RNA) where: Base-Base interactions energy: -262.184 where: short stacking energy: -119.117 Base-Backbone interact. energy: 0.268 local terms energy: -129.177167 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -382.200118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.200118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.200118 (E_RNA) where: Base-Base interactions energy: -260.635 where: short stacking energy: -109.032 Base-Backbone interact. energy: -0.113 local terms energy: -121.451892 where: bonds (distance) C4'-P energy: -16.554 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -21.449 tors. eta vs tors. theta energy: -32.405 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: 4 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -368.991328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.991328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.991328 (E_RNA) where: Base-Base interactions energy: -260.555 where: short stacking energy: -113.057 Base-Backbone interact. energy: -0.067 local terms energy: -108.368631 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -11.037 tors. eta vs tors. theta energy: -34.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -365.116354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.116354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.116354 (E_RNA) where: Base-Base interactions energy: -247.142 where: short stacking energy: -116.524 Base-Backbone interact. energy: 0.382 local terms energy: -118.356612 where: bonds (distance) C4'-P energy: -20.102 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -358.367260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.367260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.367260 (E_RNA) where: Base-Base interactions energy: -239.120 where: short stacking energy: -108.748 Base-Backbone interact. energy: -0.461 local terms energy: -118.786788 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -14.658 tors. eta vs tors. theta energy: -34.355 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -332.039846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.039846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.039846 (E_RNA) where: Base-Base interactions energy: -236.969 where: short stacking energy: -83.777 Base-Backbone interact. energy: -0.647 local terms energy: -94.423885 where: bonds (distance) C4'-P energy: -13.833 bonds (distance) P-C4' energy: -19.356 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -14.474 tors. eta vs tors. theta energy: -27.000 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -352.160996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.160996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.160996 (E_RNA) where: Base-Base interactions energy: -236.169 where: short stacking energy: -101.869 Base-Backbone interact. energy: -0.225 local terms energy: -115.766886 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -20.572 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -237.684245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.684245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.684245 (E_RNA) where: Base-Base interactions energy: -156.340 where: short stacking energy: -63.042 Base-Backbone interact. energy: -0.621 local terms energy: -80.722619 where: bonds (distance) C4'-P energy: -8.632 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -12.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -119.796032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.796032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.796032 (E_RNA) where: Base-Base interactions energy: -46.863 where: short stacking energy: -30.600 Base-Backbone interact. energy: -0.774 local terms energy: -72.159603 where: bonds (distance) C4'-P energy: -17.035 bonds (distance) P-C4' energy: -19.114 flat angles C4'-P-C4' energy: -18.690 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -4.528 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -114.555623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.555623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.555623 (E_RNA) where: Base-Base interactions energy: -39.851 where: short stacking energy: -34.906 Base-Backbone interact. energy: 1.049 local terms energy: -75.754165 where: bonds (distance) C4'-P energy: -15.367 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -22.318 flat angles P-C4'-P energy: -12.621 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: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -397.488456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.488456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.488456 (E_RNA) where: Base-Base interactions energy: -262.920 where: short stacking energy: -119.269 Base-Backbone interact. energy: -0.002 local terms energy: -134.566322 where: bonds (distance) C4'-P energy: -23.915 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.236 tors. eta vs tors. theta energy: -38.529 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: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -382.058901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.058901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.058901 (E_RNA) where: Base-Base interactions energy: -259.843 where: short stacking energy: -116.768 Base-Backbone interact. energy: 0.979 local terms energy: -123.195327 where: bonds (distance) C4'-P energy: -22.817 bonds (distance) P-C4' energy: -20.641 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -20.044 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -373.750659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.750659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.750659 (E_RNA) where: Base-Base interactions energy: -252.896 where: short stacking energy: -111.013 Base-Backbone interact. energy: -0.002 local terms energy: -120.853203 where: bonds (distance) C4'-P energy: -20.782 bonds (distance) P-C4' energy: -19.387 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.765 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -371.859252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.859252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.859252 (E_RNA) where: Base-Base interactions energy: -245.617 where: short stacking energy: -116.811 Base-Backbone interact. energy: -0.165 local terms energy: -126.076911 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -24.158 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -19.908 tors. eta vs tors. theta energy: -29.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -352.701510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.701510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.701510 (E_RNA) where: Base-Base interactions energy: -238.564 where: short stacking energy: -106.767 Base-Backbone interact. energy: -0.045 local terms energy: -114.092078 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -22.928 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -31.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -353.628998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.628998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.628998 (E_RNA) where: Base-Base interactions energy: -239.329 where: short stacking energy: -106.079 Base-Backbone interact. energy: -0.028 local terms energy: -114.272256 where: bonds (distance) C4'-P energy: -18.500 bonds (distance) P-C4' energy: -21.967 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -32.420 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: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -328.662118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.662118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.662118 (E_RNA) where: Base-Base interactions energy: -231.056 where: short stacking energy: -98.164 Base-Backbone interact. energy: -0.114 local terms energy: -97.492532 where: bonds (distance) C4'-P energy: -20.256 bonds (distance) P-C4' energy: -19.804 flat angles C4'-P-C4' energy: -16.935 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -224.689884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.689884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.689884 (E_RNA) where: Base-Base interactions energy: -128.716 where: short stacking energy: -66.024 Base-Backbone interact. energy: -0.466 local terms energy: -95.508042 where: bonds (distance) C4'-P energy: -20.290 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -21.002 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -14.425 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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -102.509853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.509853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.509853 (E_RNA) where: Base-Base interactions energy: -40.784 where: short stacking energy: -29.426 Base-Backbone interact. energy: -0.361 local terms energy: -61.365190 where: bonds (distance) C4'-P energy: -13.846 bonds (distance) P-C4' energy: -17.071 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -12.502 tors. eta vs tors. theta energy: -0.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -107.381237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.381237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.381237 (E_RNA) where: Base-Base interactions energy: -49.464 where: short stacking energy: -28.525 Base-Backbone interact. energy: -0.326 local terms energy: -57.590869 where: bonds (distance) C4'-P energy: -19.478 bonds (distance) P-C4' energy: -20.397 flat angles C4'-P-C4' energy: -15.268 flat angles P-C4'-P energy: -5.788 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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -398.097746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.097746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.097746 (E_RNA) where: Base-Base interactions energy: -266.877 where: short stacking energy: -121.372 Base-Backbone interact. energy: -0.000 local terms energy: -131.220787 where: bonds (distance) C4'-P energy: -21.673 bonds (distance) P-C4' energy: -22.746 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -39.438 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: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -386.878012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.878012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.878012 (E_RNA) where: Base-Base interactions energy: -263.174 where: short stacking energy: -118.363 Base-Backbone interact. energy: -0.013 local terms energy: -123.691014 where: bonds (distance) C4'-P energy: -19.942 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -16.120 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: 3, replica: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -380.691586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.691586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.691586 (E_RNA) where: Base-Base interactions energy: -258.151 where: short stacking energy: -115.636 Base-Backbone interact. energy: -0.354 local terms energy: -122.186342 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -26.223 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -367.221331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.221331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.221331 (E_RNA) where: Base-Base interactions energy: -253.023 where: short stacking energy: -111.752 Base-Backbone interact. energy: -0.004 local terms energy: -114.194716 where: bonds (distance) C4'-P energy: -22.623 bonds (distance) P-C4' energy: -18.315 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -31.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -363.390876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.390876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.390876 (E_RNA) where: Base-Base interactions energy: -253.550 where: short stacking energy: -118.759 Base-Backbone interact. energy: -0.882 local terms energy: -108.958948 where: bonds (distance) C4'-P energy: -18.757 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -20.635 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: -31.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -340.504310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.504310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.504310 (E_RNA) where: Base-Base interactions energy: -231.302 where: short stacking energy: -104.073 Base-Backbone interact. energy: -0.410 local terms energy: -108.793149 where: bonds (distance) C4'-P energy: -17.632 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -20.077 flat angles P-C4'-P energy: -17.178 tors. eta vs tors. theta energy: -30.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -306.502326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.502326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.502326 (E_RNA) where: Base-Base interactions energy: -200.801 where: short stacking energy: -85.491 Base-Backbone interact. energy: -0.147 local terms energy: -105.554098 where: bonds (distance) C4'-P energy: -17.154 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -23.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -240.368805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.368805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.368805 (E_RNA) where: Base-Base interactions energy: -152.742 where: short stacking energy: -62.043 Base-Backbone interact. energy: -0.477 local terms energy: -87.149180 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -19.123 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -15.533 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: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -122.796394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.796394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.796394 (E_RNA) where: Base-Base interactions energy: -36.651 where: short stacking energy: -36.651 Base-Backbone interact. energy: -0.017 local terms energy: -86.129079 where: bonds (distance) C4'-P energy: -17.051 bonds (distance) P-C4' energy: -22.565 flat angles C4'-P-C4' energy: -17.958 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -13.153 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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -103.788542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.788542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.788542 (E_RNA) where: Base-Base interactions energy: -38.221 where: short stacking energy: -38.221 Base-Backbone interact. energy: -0.343 local terms energy: -65.224033 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -11.797 flat angles C4'-P-C4' energy: -16.286 flat angles P-C4'-P energy: -17.765 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -398.940586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.940586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.940586 (E_RNA) where: Base-Base interactions energy: -274.073 where: short stacking energy: -124.397 Base-Backbone interact. energy: -0.747 local terms energy: -124.120228 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -16.293 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: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -386.888152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.888152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.888152 (E_RNA) where: Base-Base interactions energy: -259.142 where: short stacking energy: -120.205 Base-Backbone interact. energy: -0.099 local terms energy: -127.646670 where: bonds (distance) C4'-P energy: -19.067 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -35.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -371.964758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.964758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.964758 (E_RNA) where: Base-Base interactions energy: -243.901 where: short stacking energy: -109.088 Base-Backbone interact. energy: -0.111 local terms energy: -127.952736 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -362.898483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.898483 (E_RNA) where: Base-Base interactions energy: -248.161 where: short stacking energy: -108.925 Base-Backbone interact. energy: 0.511 local terms energy: -115.248935 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -32.597 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: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -352.026669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.026669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.026669 (E_RNA) where: Base-Base interactions energy: -234.129 where: short stacking energy: -104.799 Base-Backbone interact. energy: -0.450 local terms energy: -117.447108 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -15.683 flat angles C4'-P-C4' energy: -25.283 flat angles P-C4'-P energy: -18.755 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -357.525408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.525408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.525408 (E_RNA) where: Base-Base interactions energy: -242.360 where: short stacking energy: -104.875 Base-Backbone interact. energy: -0.082 local terms energy: -115.084292 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -24.213 flat angles P-C4'-P energy: -17.549 tors. eta vs tors. theta energy: -30.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -230.846153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.846153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.846153 (E_RNA) where: Base-Base interactions energy: -141.233 where: short stacking energy: -58.934 Base-Backbone interact. energy: -0.131 local terms energy: -89.481688 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -21.588 flat angles C4'-P-C4' energy: -22.853 flat angles P-C4'-P energy: -10.803 tors. eta vs tors. theta energy: -14.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -298.302751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.302751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.302751 (E_RNA) where: Base-Base interactions energy: -206.857 where: short stacking energy: -87.465 Base-Backbone interact. energy: -0.051 local terms energy: -91.395571 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -15.921 flat angles C4'-P-C4' energy: -18.575 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -21.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -118.797536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.797536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.797536 (E_RNA) where: Base-Base interactions energy: -47.729 where: short stacking energy: -45.958 Base-Backbone interact. energy: -0.344 local terms energy: -70.724429 where: bonds (distance) C4'-P energy: -17.504 bonds (distance) P-C4' energy: -16.850 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -7.481 tors. eta vs tors. theta energy: -9.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -112.143626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.143626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.143626 (E_RNA) where: Base-Base interactions energy: -46.860 where: short stacking energy: -45.705 Base-Backbone interact. energy: 0.853 local terms energy: -66.136721 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -19.339 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: 4.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -401.579762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.579762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.579762 (E_RNA) where: Base-Base interactions energy: -273.343 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.166 local terms energy: -128.069966 where: bonds (distance) C4'-P energy: -24.389 bonds (distance) P-C4' energy: -24.638 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -388.999281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.999281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.999281 (E_RNA) where: Base-Base interactions energy: -262.891 where: short stacking energy: -125.943 Base-Backbone interact. energy: -0.722 local terms energy: -125.386508 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -24.034 flat angles P-C4'-P energy: -17.668 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -385.013308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.013308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.013308 (E_RNA) where: Base-Base interactions energy: -263.632 where: short stacking energy: -116.852 Base-Backbone interact. energy: -0.074 local terms energy: -121.307877 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -14.900 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: 4, replica: 9 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -368.399016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.399016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.399016 (E_RNA) where: Base-Base interactions energy: -252.811 where: short stacking energy: -116.532 Base-Backbone interact. energy: -0.289 local terms energy: -115.299028 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -19.322 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -34.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -356.978448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.978448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.978448 (E_RNA) where: Base-Base interactions energy: -239.688 where: short stacking energy: -106.996 Base-Backbone interact. energy: -0.097 local terms energy: -117.193893 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -23.301 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -364.504690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.504690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.504690 (E_RNA) where: Base-Base interactions energy: -249.250 where: short stacking energy: -108.740 Base-Backbone interact. energy: -0.285 local terms energy: -114.969063 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -33.577 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: 6 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -266.004513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.004513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.004513 (E_RNA) where: Base-Base interactions energy: -170.160 where: short stacking energy: -77.829 Base-Backbone interact. energy: -0.090 local terms energy: -95.754778 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -12.270 tors. eta vs tors. theta energy: -18.887 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: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -300.376728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.376728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.376728 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -90.550 Base-Backbone interact. energy: -1.497 local terms energy: -98.939222 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -20.950 flat angles C4'-P-C4' energy: -20.819 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -24.347 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: 5 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -115.005244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.005244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.005244 (E_RNA) where: Base-Base interactions energy: -47.705 where: short stacking energy: -39.734 Base-Backbone interact. energy: 1.265 local terms energy: -68.566172 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -12.342 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: 3.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -103.283859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.283859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.283859 (E_RNA) where: Base-Base interactions energy: -43.115 where: short stacking energy: -35.451 Base-Backbone interact. energy: -1.628 local terms energy: -58.540870 where: bonds (distance) C4'-P energy: -18.320 bonds (distance) P-C4' energy: -19.075 flat angles C4'-P-C4' energy: -14.668 flat angles P-C4'-P energy: -8.910 tors. eta vs tors. theta energy: 2.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -390.697328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.697328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.697328 (E_RNA) where: Base-Base interactions energy: -269.329 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.005 local terms energy: -121.363372 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -36.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -392.790777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.790777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.790777 (E_RNA) where: Base-Base interactions energy: -266.562 where: short stacking energy: -118.449 Base-Backbone interact. energy: -0.218 local terms energy: -126.011130 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -19.354 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: 3, replica: 9 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -378.831948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.831948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.831948 (E_RNA) where: Base-Base interactions energy: -256.512 where: short stacking energy: -116.931 Base-Backbone interact. energy: -0.013 local terms energy: -122.306827 where: bonds (distance) C4'-P energy: -20.595 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.178 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: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -376.159666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.159666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.159666 (E_RNA) where: Base-Base interactions energy: -256.890 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.002 local terms energy: -119.267594 where: bonds (distance) C4'-P energy: -20.334 bonds (distance) P-C4' energy: -21.197 flat angles C4'-P-C4' energy: -23.758 flat angles P-C4'-P energy: -19.680 tors. eta vs tors. theta energy: -34.298 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: 4 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -365.814201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.814201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.814201 (E_RNA) where: Base-Base interactions energy: -242.606 where: short stacking energy: -108.173 Base-Backbone interact. energy: -0.247 local terms energy: -122.961009 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -22.993 flat angles P-C4'-P energy: -18.273 tors. eta vs tors. theta energy: -35.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -356.827646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.827646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.827646 (E_RNA) where: Base-Base interactions energy: -238.372 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.017 local terms energy: -118.438097 where: bonds (distance) C4'-P energy: -18.505 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -27.703 flat angles P-C4'-P energy: -14.464 tors. eta vs tors. theta energy: -31.791 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: 2 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -303.618147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.618147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.618147 (E_RNA) where: Base-Base interactions energy: -201.879 where: short stacking energy: -87.025 Base-Backbone interact. energy: -0.711 local terms energy: -101.027688 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -23.954 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: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -264.267604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.267604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.267604 (E_RNA) where: Base-Base interactions energy: -164.957 where: short stacking energy: -73.864 Base-Backbone interact. energy: 1.527 local terms energy: -100.836837 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -17.161 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -16.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -116.966338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.966338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.966338 (E_RNA) where: Base-Base interactions energy: -45.230 where: short stacking energy: -31.094 Base-Backbone interact. energy: -0.132 local terms energy: -71.605269 where: bonds (distance) C4'-P energy: -15.805 bonds (distance) P-C4' energy: -19.108 flat angles C4'-P-C4' energy: -16.589 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -2.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -109.039275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.039275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.039275 (E_RNA) where: Base-Base interactions energy: -35.278 where: short stacking energy: -27.043 Base-Backbone interact. energy: -0.563 local terms energy: -73.198344 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -17.811 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -12.851 tors. eta vs tors. theta energy: 1.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -390.820196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.820196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.820196 (E_RNA) where: Base-Base interactions energy: -261.898 where: short stacking energy: -113.103 Base-Backbone interact. energy: 1.692 local terms energy: -130.614661 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -23.109 flat angles C4'-P-C4' energy: -26.964 flat angles P-C4'-P energy: -17.120 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: 9 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -390.224698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.224698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.224698 (E_RNA) where: Base-Base interactions energy: -262.627 where: short stacking energy: -118.883 Base-Backbone interact. energy: 0.968 local terms energy: -128.566144 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -25.107 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -36.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -381.310611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.310611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.310611 (E_RNA) where: Base-Base interactions energy: -269.093 where: short stacking energy: -123.961 Base-Backbone interact. energy: -0.001 local terms energy: -112.215930 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -18.816 flat angles C4'-P-C4' energy: -25.179 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -34.022 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: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -372.476451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.476451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.476451 (E_RNA) where: Base-Base interactions energy: -255.346 where: short stacking energy: -117.265 Base-Backbone interact. energy: -0.002 local terms energy: -117.128458 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.739 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -34.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -359.345089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.345089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.345089 (E_RNA) where: Base-Base interactions energy: -247.546 where: short stacking energy: -108.637 Base-Backbone interact. energy: -0.531 local terms energy: -111.267524 where: bonds (distance) C4'-P energy: -15.783 bonds (distance) P-C4' energy: -22.739 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -32.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -311.111676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.111676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.111676 (E_RNA) where: Base-Base interactions energy: -203.211 where: short stacking energy: -92.996 Base-Backbone interact. energy: -0.971 local terms energy: -106.930277 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -21.990 flat angles C4'-P-C4' energy: -19.103 flat angles P-C4'-P energy: -18.527 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -350.345819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.345819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.345819 (E_RNA) where: Base-Base interactions energy: -238.218 where: short stacking energy: -98.141 Base-Backbone interact. energy: -0.309 local terms energy: -111.819091 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -20.050 flat angles C4'-P-C4' energy: -23.008 flat angles P-C4'-P energy: -16.904 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: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -263.789114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.789114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.789114 (E_RNA) where: Base-Base interactions energy: -178.966 where: short stacking energy: -70.955 Base-Backbone interact. energy: -0.664 local terms energy: -84.158135 where: bonds (distance) C4'-P energy: -25.724 bonds (distance) P-C4' energy: -16.360 flat angles C4'-P-C4' energy: -13.115 flat angles P-C4'-P energy: -13.285 tors. eta vs tors. theta energy: -15.673 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: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -110.385335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.385335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.385335 (E_RNA) where: Base-Base interactions energy: -40.683 where: short stacking energy: -31.961 Base-Backbone interact. energy: -0.806 local terms energy: -68.895887 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -15.087 flat angles P-C4'-P energy: -11.961 tors. eta vs tors. theta energy: -0.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -109.003501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.003501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.003501 (E_RNA) where: Base-Base interactions energy: -40.353 where: short stacking energy: -35.480 Base-Backbone interact. energy: -0.199 local terms energy: -68.452024 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -17.241 flat angles C4'-P-C4' energy: -15.433 flat angles P-C4'-P energy: -8.590 tors. eta vs tors. theta energy: -4.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -397.020527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.020527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.020527 (E_RNA) where: Base-Base interactions energy: -266.324 where: short stacking energy: -123.074 Base-Backbone interact. energy: -0.421 local terms energy: -130.275657 where: bonds (distance) C4'-P energy: -24.877 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -380.884747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.884747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.884747 (E_RNA) where: Base-Base interactions energy: -261.419 where: short stacking energy: -119.046 Base-Backbone interact. energy: -0.167 local terms energy: -119.299218 where: bonds (distance) C4'-P energy: -23.340 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -22.982 flat angles P-C4'-P energy: -16.250 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -367.667788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.667788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.667788 (E_RNA) where: Base-Base interactions energy: -249.366 where: short stacking energy: -107.216 Base-Backbone interact. energy: -0.433 local terms energy: -117.869369 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -21.034 flat angles P-C4'-P energy: -18.239 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: 4, replica: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -368.795523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.795523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.795523 (E_RNA) where: Base-Base interactions energy: -258.270 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.003 local terms energy: -110.522077 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -20.881 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -29.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -353.236954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.236954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.236954 (E_RNA) where: Base-Base interactions energy: -240.650 where: short stacking energy: -104.008 Base-Backbone interact. energy: -0.026 local terms energy: -112.560944 where: bonds (distance) C4'-P energy: -17.557 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -31.126 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: 2 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -322.567418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.567418 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -98.163 Base-Backbone interact. energy: -0.404 local terms energy: -102.331304 where: bonds (distance) C4'-P energy: -17.256 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -22.537 flat angles P-C4'-P energy: -16.273 tors. eta vs tors. theta energy: -26.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -339.247470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.247470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.247470 (E_RNA) where: Base-Base interactions energy: -239.592 where: short stacking energy: -106.090 Base-Backbone interact. energy: 0.534 local terms energy: -100.189096 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -15.592 flat angles C4'-P-C4' energy: -22.029 flat angles P-C4'-P energy: -14.629 tors. eta vs tors. theta energy: -30.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -283.611211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.611211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.611211 (E_RNA) where: Base-Base interactions energy: -187.059 where: short stacking energy: -79.921 Base-Backbone interact. energy: -0.224 local terms energy: -96.328214 where: bonds (distance) C4'-P energy: -21.075 bonds (distance) P-C4' energy: -18.407 flat angles C4'-P-C4' energy: -23.223 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -18.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -116.911729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.911729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.911729 (E_RNA) where: Base-Base interactions energy: -45.881 where: short stacking energy: -36.746 Base-Backbone interact. energy: -0.159 local terms energy: -70.871111 where: bonds (distance) C4'-P energy: -19.681 bonds (distance) P-C4' energy: -16.713 flat angles C4'-P-C4' energy: -11.921 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -7.671 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: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -97.930267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.930267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.930267 (E_RNA) where: Base-Base interactions energy: -34.282 where: short stacking energy: -34.163 Base-Backbone interact. energy: -1.018 local terms energy: -62.630378 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -13.849 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -11.278 tors. eta vs tors. theta energy: 2.526 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: 9 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -392.758895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.758895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.758895 (E_RNA) where: Base-Base interactions energy: -270.454 where: short stacking energy: -121.046 Base-Backbone interact. energy: -0.046 local terms energy: -122.258628 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -14.386 flat angles C4'-P-C4' energy: -28.941 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -36.692 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -372.605480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.605480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.605480 (E_RNA) where: Base-Base interactions energy: -255.333 where: short stacking energy: -111.654 Base-Backbone interact. energy: 0.757 local terms energy: -118.029710 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -21.836 flat angles C4'-P-C4' energy: -24.662 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -28.970 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: 10 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -374.601547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.601547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.601547 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -114.590 Base-Backbone interact. energy: -0.465 local terms energy: -116.088487 where: bonds (distance) C4'-P energy: -17.518 bonds (distance) P-C4' energy: -23.655 flat angles C4'-P-C4' energy: -27.130 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -34.325 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: 3 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -368.232594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.232594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.232594 (E_RNA) where: Base-Base interactions energy: -246.336 where: short stacking energy: -105.462 Base-Backbone interact. energy: 1.477 local terms energy: -123.372903 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -23.619 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -14.934 tors. eta vs tors. theta energy: -33.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -373.949595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.949595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.949595 (E_RNA) where: Base-Base interactions energy: -250.424 where: short stacking energy: -113.031 Base-Backbone interact. energy: -0.223 local terms energy: -123.302858 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -21.899 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.367 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: 7 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -343.343052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.343052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.343052 (E_RNA) where: Base-Base interactions energy: -231.617 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.021 local terms energy: -111.704828 where: bonds (distance) C4'-P energy: -21.387 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -22.358 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -29.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -312.096969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.096969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.096969 (E_RNA) where: Base-Base interactions energy: -203.225 where: short stacking energy: -92.883 Base-Backbone interact. energy: -0.060 local terms energy: -108.812632 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -17.720 flat angles C4'-P-C4' energy: -21.865 flat angles P-C4'-P energy: -19.550 tors. eta vs tors. theta energy: -27.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -278.093550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.093550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.093550 (E_RNA) where: Base-Base interactions energy: -188.762 where: short stacking energy: -78.367 Base-Backbone interact. energy: -0.340 local terms energy: -88.991922 where: bonds (distance) C4'-P energy: -13.453 bonds (distance) P-C4' energy: -18.935 flat angles C4'-P-C4' energy: -20.402 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -19.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -117.235927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.235927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.235927 (E_RNA) where: Base-Base interactions energy: -39.662 where: short stacking energy: -35.056 Base-Backbone interact. energy: -0.202 local terms energy: -77.372079 where: bonds (distance) C4'-P energy: -17.366 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.073 flat angles P-C4'-P energy: -12.790 tors. eta vs tors. theta energy: -1.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -96.177631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.177631 (E_RNA) where: Base-Base interactions energy: -35.291 where: short stacking energy: -24.302 Base-Backbone interact. energy: -0.121 local terms energy: -60.765651 where: bonds (distance) C4'-P energy: -20.441 bonds (distance) P-C4' energy: -11.574 flat angles C4'-P-C4' energy: -20.722 flat angles P-C4'-P energy: -7.928 tors. eta vs tors. theta energy: -0.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -375.714550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.714550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.714550 (E_RNA) where: Base-Base interactions energy: -252.431 where: short stacking energy: -106.366 Base-Backbone interact. energy: -0.047 local terms energy: -123.237061 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -23.316 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -33.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -390.050341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.050341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.050341 (E_RNA) where: Base-Base interactions energy: -256.658 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.255 local terms energy: -133.137339 where: bonds (distance) C4'-P energy: -25.560 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.740 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: 3, replica: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -376.085327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.085327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.085327 (E_RNA) where: Base-Base interactions energy: -256.517 where: short stacking energy: -118.945 Base-Backbone interact. energy: -0.075 local terms energy: -119.493900 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -22.085 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -13.777 tors. eta vs tors. theta energy: -37.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -377.920862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.920862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.920862 (E_RNA) where: Base-Base interactions energy: -262.081 where: short stacking energy: -116.080 Base-Backbone interact. energy: -0.130 local terms energy: -115.709734 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -18.672 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -15.668 tors. eta vs tors. theta energy: -37.730 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: 7 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -366.132781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.132781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.132781 (E_RNA) where: Base-Base interactions energy: -256.057 where: short stacking energy: -114.551 Base-Backbone interact. energy: -0.742 local terms energy: -109.333742 where: bonds (distance) C4'-P energy: -15.065 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -16.646 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: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -359.244714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.244714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.244714 (E_RNA) where: Base-Base interactions energy: -248.293 where: short stacking energy: -110.059 Base-Backbone interact. energy: -1.106 local terms energy: -109.844847 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -20.704 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -11.176 tors. eta vs tors. theta energy: -33.618 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: 6 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -297.029678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.029678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.029678 (E_RNA) where: Base-Base interactions energy: -200.639 where: short stacking energy: -90.657 Base-Backbone interact. energy: -0.241 local terms energy: -96.148984 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -18.362 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -12.763 tors. eta vs tors. theta energy: -22.824 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: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -318.168305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.168305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.168305 (E_RNA) where: Base-Base interactions energy: -206.144 where: short stacking energy: -91.839 Base-Backbone interact. energy: -0.083 local terms energy: -111.940711 where: bonds (distance) C4'-P energy: -21.379 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -26.357 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -27.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -117.108135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.108135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.108135 (E_RNA) where: Base-Base interactions energy: -45.097 where: short stacking energy: -33.874 Base-Backbone interact. energy: -0.255 local terms energy: -71.756800 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -19.032 flat angles P-C4'-P energy: -8.652 tors. eta vs tors. theta energy: -2.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -119.693805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.693805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.693805 (E_RNA) where: Base-Base interactions energy: -48.213 where: short stacking energy: -30.029 Base-Backbone interact. energy: -0.157 local terms energy: -71.323135 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -15.348 flat angles P-C4'-P energy: -11.595 tors. eta vs tors. theta energy: -1.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -390.817894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.817894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.817894 (E_RNA) where: Base-Base interactions energy: -264.762 where: short stacking energy: -116.426 Base-Backbone interact. energy: -0.002 local terms energy: -126.054104 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -16.908 tors. eta vs tors. theta energy: -34.846 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: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -383.191193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.191193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.191193 (E_RNA) where: Base-Base interactions energy: -257.440 where: short stacking energy: -117.729 Base-Backbone interact. energy: -0.216 local terms energy: -125.535430 where: bonds (distance) C4'-P energy: -18.830 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.163 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: 3, replica: 9 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -384.937364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.937364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.937364 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.028 local terms energy: -120.846825 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -16.622 tors. eta vs tors. theta energy: -37.791 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: 7 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -370.955141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.955141 (E_RNA) where: Base-Base interactions energy: -258.122 where: short stacking energy: -118.355 Base-Backbone interact. energy: -0.052 local terms energy: -112.781287 where: bonds (distance) C4'-P energy: -18.921 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -11.163 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -356.329528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.329528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.329528 (E_RNA) where: Base-Base interactions energy: -246.959 where: short stacking energy: -109.219 Base-Backbone interact. energy: -0.123 local terms energy: -109.246710 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -21.572 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -358.253430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.253430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.253430 (E_RNA) where: Base-Base interactions energy: -245.809 where: short stacking energy: -106.268 Base-Backbone interact. energy: -0.095 local terms energy: -112.349865 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -21.909 flat angles P-C4'-P energy: -17.263 tors. eta vs tors. theta energy: -29.552 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: 6 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -346.337589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.337589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.337589 (E_RNA) where: Base-Base interactions energy: -239.091 where: short stacking energy: -103.458 Base-Backbone interact. energy: -0.003 local terms energy: -107.243708 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -17.619 flat angles C4'-P-C4' energy: -22.106 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -31.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -331.934341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.934341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.934341 (E_RNA) where: Base-Base interactions energy: -235.122 where: short stacking energy: -100.746 Base-Backbone interact. energy: -0.150 local terms energy: -96.661681 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -19.426 flat angles C4'-P-C4' energy: -12.071 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -34.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -112.790407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.790407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.790407 (E_RNA) where: Base-Base interactions energy: -44.815 where: short stacking energy: -31.076 Base-Backbone interact. energy: -0.534 local terms energy: -67.441144 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -11.486 tors. eta vs tors. theta energy: 4.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -110.257356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.257356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.257356 (E_RNA) where: Base-Base interactions energy: -33.210 where: short stacking energy: -26.006 Base-Backbone interact. energy: -0.405 local terms energy: -76.642021 where: bonds (distance) C4'-P energy: -22.371 bonds (distance) P-C4' energy: -19.870 flat angles C4'-P-C4' energy: -15.644 flat angles P-C4'-P energy: -10.476 tors. eta vs tors. theta energy: -8.281 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: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -389.736026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.736026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.736026 (E_RNA) where: Base-Base interactions energy: -268.556 where: short stacking energy: -125.388 Base-Backbone interact. energy: 0.396 local terms energy: -121.576473 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -20.489 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -38.414 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -390.542832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.542832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.542832 (E_RNA) where: Base-Base interactions energy: -263.149 where: short stacking energy: -118.852 Base-Backbone interact. energy: -0.016 local terms energy: -127.377888 where: bonds (distance) C4'-P energy: -23.422 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -33.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -383.861699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.861699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.861699 (E_RNA) where: Base-Base interactions energy: -257.376 where: short stacking energy: -116.462 Base-Backbone interact. energy: -0.017 local terms energy: -126.468486 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -20.014 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -35.412 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: 4, replica: 7 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -370.957006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.957006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.957006 (E_RNA) where: Base-Base interactions energy: -245.966 where: short stacking energy: -113.398 Base-Backbone interact. energy: -0.497 local terms energy: -124.493260 where: bonds (distance) C4'-P energy: -23.944 bonds (distance) P-C4' energy: -19.946 flat angles C4'-P-C4' energy: -23.065 flat angles P-C4'-P energy: -18.972 tors. eta vs tors. theta energy: -38.566 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: 338 Temperature: 1.100000 Total energy: -348.336830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.336830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.336830 (E_RNA) where: Base-Base interactions energy: -239.277 where: short stacking energy: -106.738 Base-Backbone interact. energy: -0.006 local terms energy: -109.054050 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -17.050 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -15.291 tors. eta vs tors. theta energy: -34.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -352.685464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.685464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.685464 (E_RNA) where: Base-Base interactions energy: -240.076 where: short stacking energy: -106.985 Base-Backbone interact. energy: -0.009 local terms energy: -112.601127 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -28.883 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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -339.269438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.269438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.269438 (E_RNA) where: Base-Base interactions energy: -231.590 where: short stacking energy: -97.714 Base-Backbone interact. energy: -0.049 local terms energy: -107.630398 where: bonds (distance) C4'-P energy: -12.540 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -30.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -318.944699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.944699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.944699 (E_RNA) where: Base-Base interactions energy: -206.405 where: short stacking energy: -87.843 Base-Backbone interact. energy: -0.005 local terms energy: -112.535578 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -21.583 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -15.924 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -122.972531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.972531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.972531 (E_RNA) where: Base-Base interactions energy: -41.894 where: short stacking energy: -41.894 Base-Backbone interact. energy: -0.079 local terms energy: -80.999577 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -20.401 flat angles C4'-P-C4' energy: -14.926 flat angles P-C4'-P energy: -11.021 tors. eta vs tors. theta energy: -11.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -108.158657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.158657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.158657 (E_RNA) where: Base-Base interactions energy: -47.193 where: short stacking energy: -38.750 Base-Backbone interact. energy: -0.345 local terms energy: -60.620127 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -17.275 flat angles P-C4'-P energy: -4.759 tors. eta vs tors. theta energy: 1.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -394.343635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.343635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.343635 (E_RNA) where: Base-Base interactions energy: -264.985 where: short stacking energy: -121.606 Base-Backbone interact. energy: 1.065 local terms energy: -130.423789 where: bonds (distance) C4'-P energy: -23.779 bonds (distance) P-C4' energy: -25.590 flat angles C4'-P-C4' energy: -23.696 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -377.209732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.209732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.209732 (E_RNA) where: Base-Base interactions energy: -254.879 where: short stacking energy: -114.238 Base-Backbone interact. energy: -0.577 local terms energy: -121.753818 where: bonds (distance) C4'-P energy: -20.248 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -19.982 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: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -386.815662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.815662 (E_RNA) where: Base-Base interactions energy: -256.700 where: short stacking energy: -119.465 Base-Backbone interact. energy: -0.660 local terms energy: -129.454708 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -25.409 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -17.689 tors. eta vs tors. theta energy: -38.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -363.907102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.907102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.907102 (E_RNA) where: Base-Base interactions energy: -248.867 where: short stacking energy: -107.607 Base-Backbone interact. energy: -0.123 local terms energy: -114.916690 where: bonds (distance) C4'-P energy: -22.504 bonds (distance) P-C4' energy: -16.992 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -30.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -360.945811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.945811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.945811 (E_RNA) where: Base-Base interactions energy: -244.264 where: short stacking energy: -110.595 Base-Backbone interact. energy: -0.008 local terms energy: -116.673846 where: bonds (distance) C4'-P energy: -18.806 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -26.456 flat angles P-C4'-P energy: -13.862 tors. eta vs tors. theta energy: -33.797 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: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -359.485477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.485477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.485477 (E_RNA) where: Base-Base interactions energy: -235.738 where: short stacking energy: -104.578 Base-Backbone interact. energy: -0.035 local terms energy: -123.712495 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -345.069708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.069708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.069708 (E_RNA) where: Base-Base interactions energy: -237.010 where: short stacking energy: -107.195 Base-Backbone interact. energy: 0.523 local terms energy: -108.583660 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -19.195 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -15.903 tors. eta vs tors. theta energy: -31.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -300.105221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.105221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.105221 (E_RNA) where: Base-Base interactions energy: -188.003 where: short stacking energy: -81.135 Base-Backbone interact. energy: -0.195 local terms energy: -111.907215 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -22.234 flat angles C4'-P-C4' energy: -22.923 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -117.276293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.276293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.276293 (E_RNA) where: Base-Base interactions energy: -40.398 where: short stacking energy: -34.236 Base-Backbone interact. energy: -0.316 local terms energy: -76.562897 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -21.728 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 2.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -119.222314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.222314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.222314 (E_RNA) where: Base-Base interactions energy: -43.697 where: short stacking energy: -42.485 Base-Backbone interact. energy: 0.050 local terms energy: -75.575365 where: bonds (distance) C4'-P energy: -17.527 bonds (distance) P-C4' energy: -23.020 flat angles C4'-P-C4' energy: -14.719 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -3.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -397.173732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.173732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.173732 (E_RNA) where: Base-Base interactions energy: -271.101 where: short stacking energy: -123.420 Base-Backbone interact. energy: -0.049 local terms energy: -126.023760 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -28.340 flat angles P-C4'-P energy: -16.324 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: 2, replica: 4 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -384.251543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.251543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.251543 (E_RNA) where: Base-Base interactions energy: -259.385 where: short stacking energy: -119.780 Base-Backbone interact. energy: -1.354 local terms energy: -123.512991 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -34.622 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -372.334425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.334425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.334425 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -118.629 Base-Backbone interact. energy: -0.306 local terms energy: -114.795161 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -12.840 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: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -380.825443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.825443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.825443 (E_RNA) where: Base-Base interactions energy: -259.224 where: short stacking energy: -119.597 Base-Backbone interact. energy: -0.004 local terms energy: -121.597165 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -19.537 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.285 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: 10 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -356.522827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.522827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.522827 (E_RNA) where: Base-Base interactions energy: -245.542 where: short stacking energy: -108.072 Base-Backbone interact. energy: -0.012 local terms energy: -110.969226 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -16.771 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -17.711 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: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -352.238412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.238412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.238412 (E_RNA) where: Base-Base interactions energy: -241.889 where: short stacking energy: -112.706 Base-Backbone interact. energy: -0.251 local terms energy: -110.099041 where: bonds (distance) C4'-P energy: -11.506 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -22.720 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -37.214 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: 340 Temperature: 1.200000 Total energy: -309.962710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.962710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.962710 (E_RNA) where: Base-Base interactions energy: -208.583 where: short stacking energy: -101.940 Base-Backbone interact. energy: -0.002 local terms energy: -101.378478 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.901 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -10.203 tors. eta vs tors. theta energy: -29.166 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: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -345.475866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.475866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.475866 (E_RNA) where: Base-Base interactions energy: -231.889 where: short stacking energy: -102.113 Base-Backbone interact. energy: -0.293 local terms energy: -113.294166 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -30.692 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: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -112.426493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.426493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.426493 (E_RNA) where: Base-Base interactions energy: -45.223 where: short stacking energy: -39.487 Base-Backbone interact. energy: -0.442 local terms energy: -66.761788 where: bonds (distance) C4'-P energy: -14.757 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -14.828 flat angles P-C4'-P energy: -13.099 tors. eta vs tors. theta energy: -4.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -110.493438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.493438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.493438 (E_RNA) where: Base-Base interactions energy: -48.045 where: short stacking energy: -46.954 Base-Backbone interact. energy: 1.041 local terms energy: -63.490010 where: bonds (distance) C4'-P energy: -14.592 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -13.328 flat angles P-C4'-P energy: -7.724 tors. eta vs tors. theta energy: -4.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -387.267616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.267616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.267616 (E_RNA) where: Base-Base interactions energy: -264.775 where: short stacking energy: -118.284 Base-Backbone interact. energy: -0.002 local terms energy: -122.490552 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -19.902 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: 2, replica: 4 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -389.567453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.567453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.567453 (E_RNA) where: Base-Base interactions energy: -258.124 where: short stacking energy: -111.280 Base-Backbone interact. energy: -0.017 local terms energy: -131.426251 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -26.916 flat angles C4'-P-C4' energy: -28.637 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -35.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -377.337106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.337106 (E_RNA) where: Base-Base interactions energy: -255.904 where: short stacking energy: -108.945 Base-Backbone interact. energy: -0.614 local terms energy: -120.819056 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -19.481 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -370.743442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.743442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.743442 (E_RNA) where: Base-Base interactions energy: -253.448 where: short stacking energy: -116.077 Base-Backbone interact. energy: -0.001 local terms energy: -117.294142 where: bonds (distance) C4'-P energy: -15.344 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -25.352 flat angles P-C4'-P energy: -21.167 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: 5, replica: 10 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -344.155706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.155706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.155706 (E_RNA) where: Base-Base interactions energy: -236.563 where: short stacking energy: -111.569 Base-Backbone interact. energy: -0.013 local terms energy: -107.579881 where: bonds (distance) C4'-P energy: -18.737 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -31.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -371.910266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.910266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.910266 (E_RNA) where: Base-Base interactions energy: -258.285 where: short stacking energy: -113.583 Base-Backbone interact. energy: -0.083 local terms energy: -113.542426 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -19.772 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -18.011 tors. eta vs tors. theta energy: -32.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -311.353869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.353869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.353869 (E_RNA) where: Base-Base interactions energy: -201.182 where: short stacking energy: -85.984 Base-Backbone interact. energy: -2.438 local terms energy: -107.733925 where: bonds (distance) C4'-P energy: -20.004 bonds (distance) P-C4' energy: -21.955 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -15.910 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -347.199344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.199344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.199344 (E_RNA) where: Base-Base interactions energy: -236.267 where: short stacking energy: -101.253 Base-Backbone interact. energy: -0.030 local terms energy: -110.902137 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -17.052 flat angles C4'-P-C4' energy: -24.992 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -33.033 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -113.405615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.405615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.405615 (E_RNA) where: Base-Base interactions energy: -35.185 where: short stacking energy: -28.898 Base-Backbone interact. energy: 1.714 local terms energy: -79.934152 where: bonds (distance) C4'-P energy: -22.442 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -24.176 flat angles P-C4'-P energy: -11.103 tors. eta vs tors. theta energy: -1.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -108.138062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.138062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.138062 (E_RNA) where: Base-Base interactions energy: -42.246 where: short stacking energy: -34.344 Base-Backbone interact. energy: 0.348 local terms energy: -66.240142 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -14.995 flat angles C4'-P-C4' energy: -16.518 flat angles P-C4'-P energy: -6.151 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: 1, replica: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -385.399428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.399428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.399428 (E_RNA) where: Base-Base interactions energy: -265.670 where: short stacking energy: -125.871 Base-Backbone interact. energy: -0.281 local terms energy: -119.448067 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -24.441 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -387.465925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.465925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.465925 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -126.662 Base-Backbone interact. energy: -0.207 local terms energy: -128.619857 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -19.197 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: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -369.100351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.100351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.100351 (E_RNA) where: Base-Base interactions energy: -244.075 where: short stacking energy: -110.160 Base-Backbone interact. energy: -1.522 local terms energy: -123.504143 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -22.369 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -34.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -372.208734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.208734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.208734 (E_RNA) where: Base-Base interactions energy: -250.628 where: short stacking energy: -107.321 Base-Backbone interact. energy: -0.682 local terms energy: -120.898049 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -23.863 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -37.326 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: 8 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -374.196050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.196050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.196050 (E_RNA) where: Base-Base interactions energy: -258.165 where: short stacking energy: -115.463 Base-Backbone interact. energy: -0.077 local terms energy: -115.953400 where: bonds (distance) C4'-P energy: -18.558 bonds (distance) P-C4' energy: -22.614 flat angles C4'-P-C4' energy: -21.519 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -351.866787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.866787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.866787 (E_RNA) where: Base-Base interactions energy: -231.671 where: short stacking energy: -102.296 Base-Backbone interact. energy: -0.596 local terms energy: -119.599455 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -18.092 tors. eta vs tors. theta energy: -32.242 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: 342 Temperature: 1.200000 Total energy: -352.000947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.000947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.000947 (E_RNA) where: Base-Base interactions energy: -238.363 where: short stacking energy: -102.397 Base-Backbone interact. energy: 0.087 local terms energy: -113.725062 where: bonds (distance) C4'-P energy: -16.361 bonds (distance) P-C4' energy: -22.263 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -14.994 tors. eta vs tors. theta energy: -34.876 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: 8, replica: 6 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -277.748430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.748430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.748430 (E_RNA) where: Base-Base interactions energy: -190.475 where: short stacking energy: -84.094 Base-Backbone interact. energy: -0.334 local terms energy: -86.939803 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -16.814 flat angles C4'-P-C4' energy: -16.175 flat angles P-C4'-P energy: -13.647 tors. eta vs tors. theta energy: -19.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -116.005443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.005443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.005443 (E_RNA) where: Base-Base interactions energy: -37.029 where: short stacking energy: -26.311 Base-Backbone interact. energy: -1.108 local terms energy: -77.868497 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -16.776 flat angles P-C4'-P energy: -12.724 tors. eta vs tors. theta energy: -3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -96.486517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.486517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.486517 (E_RNA) where: Base-Base interactions energy: -22.918 where: short stacking energy: -19.369 Base-Backbone interact. energy: -0.523 local terms energy: -73.046042 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -22.246 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: 10.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -398.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.757633 (E_RNA) where: Base-Base interactions energy: -273.928 where: short stacking energy: -116.535 Base-Backbone interact. energy: -0.125 local terms energy: -124.704452 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -22.672 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -19.534 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: 4 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -388.283841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.283841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.283841 (E_RNA) where: Base-Base interactions energy: -260.397 where: short stacking energy: -119.022 Base-Backbone interact. energy: -0.020 local terms energy: -127.866470 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -27.803 flat angles P-C4'-P energy: -16.849 tors. eta vs tors. theta energy: -38.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -380.355100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.355100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.355100 (E_RNA) where: Base-Base interactions energy: -255.966 where: short stacking energy: -109.988 Base-Backbone interact. energy: -0.007 local terms energy: -124.381848 where: bonds (distance) C4'-P energy: -23.811 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -372.663060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.663060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.663060 (E_RNA) where: Base-Base interactions energy: -249.743 where: short stacking energy: -115.314 Base-Backbone interact. energy: -0.084 local terms energy: -122.835852 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.455 flat angles C4'-P-C4' energy: -23.649 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -34.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -336.898017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.898017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.898017 (E_RNA) where: Base-Base interactions energy: -229.916 where: short stacking energy: -98.701 Base-Backbone interact. energy: -0.569 local terms energy: -106.412411 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -20.227 flat angles P-C4'-P energy: -13.676 tors. eta vs tors. theta energy: -29.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -349.253448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.253448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.253448 (E_RNA) where: Base-Base interactions energy: -234.411 where: short stacking energy: -104.253 Base-Backbone interact. energy: 0.266 local terms energy: -115.108274 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -14.912 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -34.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -320.946592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.946592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.946592 (E_RNA) where: Base-Base interactions energy: -211.984 where: short stacking energy: -91.567 Base-Backbone interact. energy: -0.150 local terms energy: -108.813036 where: bonds (distance) C4'-P energy: -22.123 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -15.993 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -32.765 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: 6 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -301.924318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.924318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.924318 (E_RNA) where: Base-Base interactions energy: -193.650 where: short stacking energy: -89.042 Base-Backbone interact. energy: 2.240 local terms energy: -110.514207 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -23.372 flat angles C4'-P-C4' energy: -21.224 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -26.408 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: 5 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -114.967129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.967129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.967129 (E_RNA) where: Base-Base interactions energy: -38.950 where: short stacking energy: -37.829 Base-Backbone interact. energy: 0.090 local terms energy: -76.107100 where: bonds (distance) C4'-P energy: -19.105 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -118.688817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.688817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.688817 (E_RNA) where: Base-Base interactions energy: -37.831 where: short stacking energy: -37.333 Base-Backbone interact. energy: -0.430 local terms energy: -80.427581 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -20.897 flat angles C4'-P-C4' energy: -20.338 flat angles P-C4'-P energy: -11.118 tors. eta vs tors. theta energy: -4.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -387.148297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.148297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.148297 (E_RNA) where: Base-Base interactions energy: -258.422 where: short stacking energy: -118.292 Base-Backbone interact. energy: -0.003 local terms energy: -128.724057 where: bonds (distance) C4'-P energy: -22.181 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -18.205 tors. eta vs tors. theta energy: -37.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -384.028452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.028452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.028452 (E_RNA) where: Base-Base interactions energy: -260.556 where: short stacking energy: -117.413 Base-Backbone interact. energy: -0.418 local terms energy: -123.054265 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -18.629 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -17.331 tors. eta vs tors. theta energy: -38.795 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: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -379.567924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.567924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.567924 (E_RNA) where: Base-Base interactions energy: -257.704 where: short stacking energy: -120.163 Base-Backbone interact. energy: -0.034 local terms energy: -121.830291 where: bonds (distance) C4'-P energy: -21.771 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -37.994 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: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -356.452038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.452038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.452038 (E_RNA) where: Base-Base interactions energy: -241.227 where: short stacking energy: -107.496 Base-Backbone interact. energy: -0.759 local terms energy: -114.465448 where: bonds (distance) C4'-P energy: -19.359 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -23.185 flat angles P-C4'-P energy: -13.741 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: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -364.267117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.267117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.267117 (E_RNA) where: Base-Base interactions energy: -244.318 where: short stacking energy: -115.970 Base-Backbone interact. energy: -0.498 local terms energy: -119.450953 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -23.828 flat angles P-C4'-P energy: -17.723 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: 6, replica: 8 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -345.912003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.912003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.912003 (E_RNA) where: Base-Base interactions energy: -233.133 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.155 local terms energy: -112.623870 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -19.453 flat angles C4'-P-C4' energy: -27.060 flat angles P-C4'-P energy: -11.980 tors. eta vs tors. theta energy: -30.786 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: 6 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -338.228299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.228299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.228299 (E_RNA) where: Base-Base interactions energy: -225.513 where: short stacking energy: -97.174 Base-Backbone interact. energy: -0.101 local terms energy: -112.614396 where: bonds (distance) C4'-P energy: -19.346 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -27.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -299.083291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.083291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.083291 (E_RNA) where: Base-Base interactions energy: -194.653 where: short stacking energy: -84.449 Base-Backbone interact. energy: -0.281 local terms energy: -104.149109 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -22.606 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -11.752 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -135.847451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.847451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.847451 (E_RNA) where: Base-Base interactions energy: -64.078 where: short stacking energy: -43.530 Base-Backbone interact. energy: -0.747 local terms energy: -71.022240 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -22.999 flat angles C4'-P-C4' energy: -18.328 flat angles P-C4'-P energy: -7.471 tors. eta vs tors. theta energy: -5.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -107.563144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.563144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.563144 (E_RNA) where: Base-Base interactions energy: -32.204 where: short stacking energy: -32.204 Base-Backbone interact. energy: -0.088 local terms energy: -75.271154 where: bonds (distance) C4'-P energy: -15.738 bonds (distance) P-C4' energy: -17.039 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.274 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: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -388.977741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.977741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.977741 (E_RNA) where: Base-Base interactions energy: -263.828 where: short stacking energy: -117.097 Base-Backbone interact. energy: -0.097 local terms energy: -125.053033 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -21.529 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -37.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -387.939293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.939293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.939293 (E_RNA) where: Base-Base interactions energy: -262.088 where: short stacking energy: -119.067 Base-Backbone interact. energy: -0.011 local terms energy: -125.840116 where: bonds (distance) C4'-P energy: -20.970 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -24.065 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -37.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -377.470715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.470715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.470715 (E_RNA) where: Base-Base interactions energy: -250.213 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.014 local terms energy: -127.243309 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -377.024165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.024165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.024165 (E_RNA) where: Base-Base interactions energy: -262.901 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.045 local terms energy: -114.077667 where: bonds (distance) C4'-P energy: -16.881 bonds (distance) P-C4' energy: -23.299 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -362.555935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.555935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.555935 (E_RNA) where: Base-Base interactions energy: -244.828 where: short stacking energy: -106.929 Base-Backbone interact. energy: -0.219 local terms energy: -117.509280 where: bonds (distance) C4'-P energy: -18.595 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -14.428 tors. eta vs tors. theta energy: -36.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -343.048826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.048826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.048826 (E_RNA) where: Base-Base interactions energy: -224.951 where: short stacking energy: -89.188 Base-Backbone interact. energy: -0.101 local terms energy: -117.997403 where: bonds (distance) C4'-P energy: -21.858 bonds (distance) P-C4' energy: -23.185 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -30.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -316.469771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.469771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.469771 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -82.876 Base-Backbone interact. energy: 1.567 local terms energy: -107.914707 where: bonds (distance) C4'-P energy: -16.613 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.299 flat angles P-C4'-P energy: -13.922 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: 8, replica: 10 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -293.816754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.816754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.816754 (E_RNA) where: Base-Base interactions energy: -194.962 where: short stacking energy: -87.403 Base-Backbone interact. energy: -0.549 local terms energy: -98.306188 where: bonds (distance) C4'-P energy: -18.122 bonds (distance) P-C4' energy: -24.771 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -21.456 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: 345 Temperature: 1.300000 Total energy: -116.468136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.468136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.468136 (E_RNA) where: Base-Base interactions energy: -49.177 where: short stacking energy: -39.761 Base-Backbone interact. energy: 0.728 local terms energy: -68.019540 where: bonds (distance) C4'-P energy: -17.780 bonds (distance) P-C4' energy: -17.188 flat angles C4'-P-C4' energy: -21.380 flat angles P-C4'-P energy: -7.894 tors. eta vs tors. theta energy: -3.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -110.996019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.996019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.996019 (E_RNA) where: Base-Base interactions energy: -38.842 where: short stacking energy: -22.604 Base-Backbone interact. energy: -0.347 local terms energy: -71.807079 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -17.694 flat angles P-C4'-P energy: -8.436 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: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -399.709166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.709166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.709166 (E_RNA) where: Base-Base interactions energy: -268.507 where: short stacking energy: -125.396 Base-Backbone interact. energy: -0.025 local terms energy: -131.176486 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -37.919 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: 7 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -381.192006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.192006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.192006 (E_RNA) where: Base-Base interactions energy: -256.017 where: short stacking energy: -117.952 Base-Backbone interact. energy: -0.445 local terms energy: -124.730151 where: bonds (distance) C4'-P energy: -22.193 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -24.186 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -36.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -374.783788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.783788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.783788 (E_RNA) where: Base-Base interactions energy: -254.337 where: short stacking energy: -111.940 Base-Backbone interact. energy: -0.371 local terms energy: -120.076352 where: bonds (distance) C4'-P energy: -25.161 bonds (distance) P-C4' energy: -21.298 flat angles C4'-P-C4' energy: -24.879 flat angles P-C4'-P energy: -14.975 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -375.256288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.256288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.256288 (E_RNA) where: Base-Base interactions energy: -259.897 where: short stacking energy: -116.539 Base-Backbone interact. energy: -0.131 local terms energy: -115.228622 where: bonds (distance) C4'-P energy: -15.249 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -25.329 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -34.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -364.977990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.977990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.977990 (E_RNA) where: Base-Base interactions energy: -252.840 where: short stacking energy: -114.864 Base-Backbone interact. energy: -1.079 local terms energy: -111.059474 where: bonds (distance) C4'-P energy: -18.471 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -22.632 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -31.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -350.041971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.041971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.041971 (E_RNA) where: Base-Base interactions energy: -236.391 where: short stacking energy: -107.112 Base-Backbone interact. energy: -0.005 local terms energy: -113.645953 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -21.714 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -32.310 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: 10 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -326.128520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.128520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.128520 (E_RNA) where: Base-Base interactions energy: -220.424 where: short stacking energy: -100.087 Base-Backbone interact. energy: -0.127 local terms energy: -105.577570 where: bonds (distance) C4'-P energy: -17.788 bonds (distance) P-C4' energy: -19.451 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -27.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -295.911163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.911163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.911163 (E_RNA) where: Base-Base interactions energy: -206.473 where: short stacking energy: -88.284 Base-Backbone interact. energy: -0.084 local terms energy: -89.354119 where: bonds (distance) C4'-P energy: -17.731 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -8.198 tors. eta vs tors. theta energy: -20.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -118.164240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.164240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.164240 (E_RNA) where: Base-Base interactions energy: -58.332 where: short stacking energy: -29.791 Base-Backbone interact. energy: -0.495 local terms energy: -59.337268 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -17.213 flat angles P-C4'-P energy: -8.930 tors. eta vs tors. theta energy: 2.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -111.049590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.049590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.049590 (E_RNA) where: Base-Base interactions energy: -42.931 where: short stacking energy: -40.201 Base-Backbone interact. energy: -0.291 local terms energy: -67.827629 where: bonds (distance) C4'-P energy: -13.952 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -15.542 flat angles P-C4'-P energy: -11.322 tors. eta vs tors. theta energy: -2.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -396.996076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.996076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.996076 (E_RNA) where: Base-Base interactions energy: -270.256 where: short stacking energy: -119.785 Base-Backbone interact. energy: -0.724 local terms energy: -126.015877 where: bonds (distance) C4'-P energy: -22.984 bonds (distance) P-C4' energy: -24.115 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -391.480210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.480210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.480210 (E_RNA) where: Base-Base interactions energy: -270.946 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.007 local terms energy: -120.526617 where: bonds (distance) C4'-P energy: -15.056 bonds (distance) P-C4' energy: -21.012 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -380.809753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.809753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.809753 (E_RNA) where: Base-Base interactions energy: -256.830 where: short stacking energy: -119.145 Base-Backbone interact. energy: -0.134 local terms energy: -123.846045 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -20.999 flat angles C4'-P-C4' energy: -23.663 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -37.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -367.465348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.465348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.465348 (E_RNA) where: Base-Base interactions energy: -243.558 where: short stacking energy: -105.873 Base-Backbone interact. energy: -0.008 local terms energy: -123.899255 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.803 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -367.906790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.906790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.906790 (E_RNA) where: Base-Base interactions energy: -245.601 where: short stacking energy: -111.940 Base-Backbone interact. energy: 0.015 local terms energy: -122.321538 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -22.353 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -30.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -341.970288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.970288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.970288 (E_RNA) where: Base-Base interactions energy: -234.718 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.208 local terms energy: -107.044851 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -27.520 flat angles P-C4'-P energy: -11.686 tors. eta vs tors. theta energy: -31.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -344.541271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.541271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.541271 (E_RNA) where: Base-Base interactions energy: -245.390 where: short stacking energy: -106.944 Base-Backbone interact. energy: -0.040 local terms energy: -99.110849 where: bonds (distance) C4'-P energy: -16.220 bonds (distance) P-C4' energy: -12.117 flat angles C4'-P-C4' energy: -21.030 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -34.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -342.884252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.884252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.884252 (E_RNA) where: Base-Base interactions energy: -237.486 where: short stacking energy: -103.483 Base-Backbone interact. energy: -0.002 local terms energy: -105.395587 where: bonds (distance) C4'-P energy: -21.258 bonds (distance) P-C4' energy: -13.420 flat angles C4'-P-C4' energy: -23.546 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -33.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -110.307039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.307039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.307039 (E_RNA) where: Base-Base interactions energy: -45.184 where: short stacking energy: -34.329 Base-Backbone interact. energy: 0.079 local terms energy: -65.201397 where: bonds (distance) C4'-P energy: -15.324 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -20.741 flat angles P-C4'-P energy: -5.247 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: 10, replica: 1 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -114.984092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.984092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.984092 (E_RNA) where: Base-Base interactions energy: -37.670 where: short stacking energy: -24.112 Base-Backbone interact. energy: -0.083 local terms energy: -77.231115 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -18.329 flat angles P-C4'-P energy: -12.765 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: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -381.732200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.732200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.732200 (E_RNA) where: Base-Base interactions energy: -255.459 where: short stacking energy: -115.729 Base-Backbone interact. energy: -0.013 local terms energy: -126.260282 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -26.706 flat angles P-C4'-P energy: -22.104 tors. eta vs tors. theta energy: -30.382 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: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -387.384732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.384732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.384732 (E_RNA) where: Base-Base interactions energy: -260.879 where: short stacking energy: -113.461 Base-Backbone interact. energy: -0.951 local terms energy: -125.554886 where: bonds (distance) C4'-P energy: -26.029 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -379.204129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.204129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.204129 (E_RNA) where: Base-Base interactions energy: -255.408 where: short stacking energy: -116.243 Base-Backbone interact. energy: -0.069 local terms energy: -123.726601 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -21.128 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -35.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -363.250358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.250358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.250358 (E_RNA) where: Base-Base interactions energy: -246.200 where: short stacking energy: -111.271 Base-Backbone interact. energy: -1.080 local terms energy: -115.970240 where: bonds (distance) C4'-P energy: -16.932 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -15.158 tors. eta vs tors. theta energy: -37.144 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: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -368.361289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.361289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.361289 (E_RNA) where: Base-Base interactions energy: -246.418 where: short stacking energy: -110.525 Base-Backbone interact. energy: -0.211 local terms energy: -121.731803 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -18.632 flat angles P-C4'-P energy: -16.304 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: 6, replica: 10 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -352.135917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.135917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.135917 (E_RNA) where: Base-Base interactions energy: -226.646 where: short stacking energy: -100.610 Base-Backbone interact. energy: -0.035 local terms energy: -125.454961 where: bonds (distance) C4'-P energy: -23.022 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -27.443 flat angles P-C4'-P energy: -18.971 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: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -336.978631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.978631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.978631 (E_RNA) where: Base-Base interactions energy: -232.734 where: short stacking energy: -98.194 Base-Backbone interact. energy: -0.109 local terms energy: -104.135851 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -10.236 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -297.947830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.947830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.947830 (E_RNA) where: Base-Base interactions energy: -199.635 where: short stacking energy: -81.724 Base-Backbone interact. energy: -0.299 local terms energy: -98.014691 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -21.949 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -21.441 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: 348 Temperature: 1.300000 Total energy: -119.726439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.726439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.726439 (E_RNA) where: Base-Base interactions energy: -50.178 where: short stacking energy: -37.178 Base-Backbone interact. energy: -0.567 local terms energy: -68.981167 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -18.321 flat angles C4'-P-C4' energy: -13.072 flat angles P-C4'-P energy: -13.028 tors. eta vs tors. theta energy: -1.000 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: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -102.286002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.286002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.286002 (E_RNA) where: Base-Base interactions energy: -37.386 where: short stacking energy: -34.868 Base-Backbone interact. energy: 0.590 local terms energy: -65.489991 where: bonds (distance) C4'-P energy: -21.567 bonds (distance) P-C4' energy: -17.485 flat angles C4'-P-C4' energy: -13.607 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: 1.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -384.935876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.935876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.935876 (E_RNA) where: Base-Base interactions energy: -256.974 where: short stacking energy: -112.196 Base-Backbone interact. energy: 1.267 local terms energy: -129.228816 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -26.664 flat angles P-C4'-P energy: -16.623 tors. eta vs tors. theta energy: -36.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -382.983044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.983044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.983044 (E_RNA) where: Base-Base interactions energy: -262.303 where: short stacking energy: -118.605 Base-Backbone interact. energy: -0.150 local terms energy: -120.529977 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -25.634 flat angles C4'-P-C4' energy: -26.254 flat angles P-C4'-P energy: -15.931 tors. eta vs tors. theta energy: -32.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -364.480766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.480766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.480766 (E_RNA) where: Base-Base interactions energy: -249.325 where: short stacking energy: -106.261 Base-Backbone interact. energy: -0.155 local terms energy: -115.001231 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -23.831 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -31.334 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -359.047623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.047623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.047623 (E_RNA) where: Base-Base interactions energy: -242.639 where: short stacking energy: -111.776 Base-Backbone interact. energy: -1.261 local terms energy: -115.147642 where: bonds (distance) C4'-P energy: -21.381 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.723 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: 8 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -353.406437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.406437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.406437 (E_RNA) where: Base-Base interactions energy: -244.446 where: short stacking energy: -110.317 Base-Backbone interact. energy: -0.015 local terms energy: -108.945735 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -21.084 flat angles C4'-P-C4' energy: -21.016 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -322.182814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.182814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.182814 (E_RNA) where: Base-Base interactions energy: -225.752 where: short stacking energy: -99.765 Base-Backbone interact. energy: -0.002 local terms energy: -96.429476 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.766 flat angles C4'-P-C4' energy: -17.222 flat angles P-C4'-P energy: -16.273 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: 7, replica: 10 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -329.834788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.834788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.834788 (E_RNA) where: Base-Base interactions energy: -223.664 where: short stacking energy: -90.881 Base-Backbone interact. energy: -0.228 local terms energy: -105.941933 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -19.731 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -27.954 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: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -305.784831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.784831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.784831 (E_RNA) where: Base-Base interactions energy: -198.369 where: short stacking energy: -81.874 Base-Backbone interact. energy: -1.292 local terms energy: -106.124306 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -19.749 flat angles C4'-P-C4' energy: -24.822 flat angles P-C4'-P energy: -15.027 tors. eta vs tors. theta energy: -25.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -113.969548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.969548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.969548 (E_RNA) where: Base-Base interactions energy: -53.337 where: short stacking energy: -29.605 Base-Backbone interact. energy: 0.247 local terms energy: -60.880340 where: bonds (distance) C4'-P energy: -19.224 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -10.587 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -0.548 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -113.141056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.141056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.141056 (E_RNA) where: Base-Base interactions energy: -41.880 where: short stacking energy: -37.951 Base-Backbone interact. energy: -0.069 local terms energy: -71.191356 where: bonds (distance) C4'-P energy: -14.224 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -23.194 flat angles P-C4'-P energy: -6.421 tors. eta vs tors. theta energy: -3.337 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: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -385.397427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.397427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.397427 (E_RNA) where: Base-Base interactions energy: -265.679 where: short stacking energy: -114.357 Base-Backbone interact. energy: -0.142 local terms energy: -119.576346 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -19.030 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -34.879 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: 7 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -379.362012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.362012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.362012 (E_RNA) where: Base-Base interactions energy: -260.676 where: short stacking energy: -110.096 Base-Backbone interact. energy: -0.005 local terms energy: -118.680382 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -20.251 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -35.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -390.393511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.393511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.393511 (E_RNA) where: Base-Base interactions energy: -264.766 where: short stacking energy: -121.062 Base-Backbone interact. energy: -2.535 local terms energy: -123.092664 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -21.711 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -15.575 tors. eta vs tors. theta energy: -37.612 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: 4, replica: 2 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -365.789657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.789657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.789657 (E_RNA) where: Base-Base interactions energy: -249.436 where: short stacking energy: -116.226 Base-Backbone interact. energy: -0.238 local terms energy: -116.115690 where: bonds (distance) C4'-P energy: -19.573 bonds (distance) P-C4' energy: -23.505 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -14.013 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: 5, replica: 8 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -362.911694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.911694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.911694 (E_RNA) where: Base-Base interactions energy: -244.204 where: short stacking energy: -108.296 Base-Backbone interact. energy: -0.439 local terms energy: -118.268913 where: bonds (distance) C4'-P energy: -21.070 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -25.660 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -32.863 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: 6, replica: 6 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -320.884357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.884357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.884357 (E_RNA) where: Base-Base interactions energy: -213.900 where: short stacking energy: -93.847 Base-Backbone interact. energy: 0.811 local terms energy: -107.795643 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -22.219 flat angles C4'-P-C4' energy: -25.093 flat angles P-C4'-P energy: -13.385 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -369.987554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.987554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.987554 (E_RNA) where: Base-Base interactions energy: -249.795 where: short stacking energy: -110.873 Base-Backbone interact. energy: -0.009 local terms energy: -120.183554 where: bonds (distance) C4'-P energy: -18.049 bonds (distance) P-C4' energy: -23.249 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -311.351704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.351704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.351704 (E_RNA) where: Base-Base interactions energy: -209.133 where: short stacking energy: -87.201 Base-Backbone interact. energy: -0.346 local terms energy: -101.872624 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -22.586 flat angles C4'-P-C4' energy: -14.871 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -23.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -128.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.102069 (E_RNA) where: Base-Base interactions energy: -55.653 where: short stacking energy: -42.693 Base-Backbone interact. energy: 0.716 local terms energy: -73.165216 where: bonds (distance) C4'-P energy: -14.558 bonds (distance) P-C4' energy: -17.467 flat angles C4'-P-C4' energy: -21.096 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -7.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -115.075182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.075182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.075182 (E_RNA) where: Base-Base interactions energy: -33.214 where: short stacking energy: -32.055 Base-Backbone interact. energy: -0.382 local terms energy: -81.479601 where: bonds (distance) C4'-P energy: -19.758 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -17.834 flat angles P-C4'-P energy: -15.459 tors. eta vs tors. theta energy: -2.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -392.973467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.973467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.973467 (E_RNA) where: Base-Base interactions energy: -261.734 where: short stacking energy: -120.698 Base-Backbone interact. energy: -0.069 local terms energy: -131.170108 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -38.796 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: 351 Temperature: 0.950000 Total energy: -384.518413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.518413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.518413 (E_RNA) where: Base-Base interactions energy: -258.452 where: short stacking energy: -117.956 Base-Backbone interact. energy: -0.380 local terms energy: -125.686129 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -36.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -382.799013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.799013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.799013 (E_RNA) where: Base-Base interactions energy: -260.635 where: short stacking energy: -115.479 Base-Backbone interact. energy: 1.372 local terms energy: -123.535718 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -34.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -384.005616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.005616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.005616 (E_RNA) where: Base-Base interactions energy: -254.711 where: short stacking energy: -117.363 Base-Backbone interact. energy: -0.006 local terms energy: -129.288641 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -25.191 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -37.432 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: 351 Temperature: 1.100000 Total energy: -372.828399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.828399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.828399 (E_RNA) where: Base-Base interactions energy: -256.667 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.298 local terms energy: -115.863684 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -15.387 tors. eta vs tors. theta energy: -34.161 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: 6, replica: 10 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -346.034049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.034049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.034049 (E_RNA) where: Base-Base interactions energy: -230.524 where: short stacking energy: -100.987 Base-Backbone interact. energy: 0.001 local terms energy: -115.511527 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -25.412 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -29.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -303.181847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.181847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.181847 (E_RNA) where: Base-Base interactions energy: -191.318 where: short stacking energy: -93.562 Base-Backbone interact. energy: -0.032 local terms energy: -111.832447 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -23.714 flat angles C4'-P-C4' energy: -22.426 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -27.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -305.417836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.417836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.417836 (E_RNA) where: Base-Base interactions energy: -202.903 where: short stacking energy: -89.995 Base-Backbone interact. energy: -0.221 local terms energy: -102.293774 where: bonds (distance) C4'-P energy: -22.342 bonds (distance) P-C4' energy: -19.728 flat angles C4'-P-C4' energy: -20.069 flat angles P-C4'-P energy: -10.846 tors. eta vs tors. theta energy: -29.308 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: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -111.349657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.349657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.349657 (E_RNA) where: Base-Base interactions energy: -31.700 where: short stacking energy: -31.700 Base-Backbone interact. energy: -0.176 local terms energy: -79.474182 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -23.792 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -3.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -103.851900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.851900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.851900 (E_RNA) where: Base-Base interactions energy: -44.536 where: short stacking energy: -32.402 Base-Backbone interact. energy: 0.875 local terms energy: -60.190701 where: bonds (distance) C4'-P energy: -20.484 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -9.440 flat angles P-C4'-P energy: -5.122 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: 1, replica: 7 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -395.180488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.180488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.180488 (E_RNA) where: Base-Base interactions energy: -267.904 where: short stacking energy: -122.641 Base-Backbone interact. energy: -1.069 local terms energy: -126.207297 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -25.611 flat angles P-C4'-P energy: -17.020 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: 3 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -382.635305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.635305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.635305 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -117.284 Base-Backbone interact. energy: -0.003 local terms energy: -121.248226 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -24.524 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -35.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -369.700769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.700769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.700769 (E_RNA) where: Base-Base interactions energy: -262.454 where: short stacking energy: -113.049 Base-Backbone interact. energy: -0.010 local terms energy: -107.236805 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -20.475 flat angles P-C4'-P energy: -11.470 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -366.656856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.656856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.656856 (E_RNA) where: Base-Base interactions energy: -248.616 where: short stacking energy: -107.262 Base-Backbone interact. energy: -0.091 local terms energy: -117.949907 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -17.153 tors. eta vs tors. theta energy: -34.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -343.751583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.751583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.751583 (E_RNA) where: Base-Base interactions energy: -230.484 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.741 local terms energy: -112.526682 where: bonds (distance) C4'-P energy: -21.633 bonds (distance) P-C4' energy: -20.161 flat angles C4'-P-C4' energy: -18.706 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -32.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -360.715813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.715813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.715813 (E_RNA) where: Base-Base interactions energy: -246.814 where: short stacking energy: -105.822 Base-Backbone interact. energy: -0.000 local terms energy: -113.901750 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.040 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -305.273605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.273605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.273605 (E_RNA) where: Base-Base interactions energy: -198.081 where: short stacking energy: -97.340 Base-Backbone interact. energy: -0.012 local terms energy: -107.180474 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -10.057 tors. eta vs tors. theta energy: -29.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -310.010387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.010387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.010387 (E_RNA) where: Base-Base interactions energy: -207.861 where: short stacking energy: -103.129 Base-Backbone interact. energy: -1.563 local terms energy: -100.586985 where: bonds (distance) C4'-P energy: -20.247 bonds (distance) P-C4' energy: -16.486 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -8.147 tors. eta vs tors. theta energy: -29.664 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -122.397755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.397755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.397755 (E_RNA) where: Base-Base interactions energy: -58.547 where: short stacking energy: -53.158 Base-Backbone interact. energy: 2.040 local terms energy: -65.891349 where: bonds (distance) C4'-P energy: -17.653 bonds (distance) P-C4' energy: -12.298 flat angles C4'-P-C4' energy: -19.368 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -1.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -107.525639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.525639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.525639 (E_RNA) where: Base-Base interactions energy: -46.307 where: short stacking energy: -45.208 Base-Backbone interact. energy: -0.205 local terms energy: -61.013245 where: bonds (distance) C4'-P energy: -16.808 bonds (distance) P-C4' energy: -18.298 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -0.751 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: 1, replica: 7 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -392.432808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.432808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.432808 (E_RNA) where: Base-Base interactions energy: -263.408 where: short stacking energy: -125.258 Base-Backbone interact. energy: -0.001 local terms energy: -129.023097 where: bonds (distance) C4'-P energy: -22.173 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -24.591 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -386.498735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.498735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.498735 (E_RNA) where: Base-Base interactions energy: -260.136 where: short stacking energy: -120.672 Base-Backbone interact. energy: -0.167 local terms energy: -126.196393 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -390.308169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.308169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.308169 (E_RNA) where: Base-Base interactions energy: -269.252 where: short stacking energy: -125.322 Base-Backbone interact. energy: -0.007 local terms energy: -121.049939 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -20.038 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -374.433459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.433459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.433459 (E_RNA) where: Base-Base interactions energy: -250.874 where: short stacking energy: -107.268 Base-Backbone interact. energy: -0.788 local terms energy: -122.771809 where: bonds (distance) C4'-P energy: -22.127 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -34.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -359.506363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.506363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.506363 (E_RNA) where: Base-Base interactions energy: -250.165 where: short stacking energy: -107.970 Base-Backbone interact. energy: -0.243 local terms energy: -109.098339 where: bonds (distance) C4'-P energy: -19.912 bonds (distance) P-C4' energy: -12.216 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -31.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -349.813219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.813219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.813219 (E_RNA) where: Base-Base interactions energy: -235.322 where: short stacking energy: -105.093 Base-Backbone interact. energy: -1.394 local terms energy: -113.096588 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -20.905 flat angles C4'-P-C4' energy: -21.059 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -30.628 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -346.922857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.922857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.922857 (E_RNA) where: Base-Base interactions energy: -233.999 where: short stacking energy: -101.856 Base-Backbone interact. energy: -0.057 local terms energy: -112.866631 where: bonds (distance) C4'-P energy: -22.560 bonds (distance) P-C4' energy: -17.622 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.349 tors. eta vs tors. theta energy: -33.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -302.948568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.948568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.948568 (E_RNA) where: Base-Base interactions energy: -208.615 where: short stacking energy: -89.620 Base-Backbone interact. energy: -0.080 local terms energy: -94.253661 where: bonds (distance) C4'-P energy: -13.753 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -20.926 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -24.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -118.046817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.046817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.046817 (E_RNA) where: Base-Base interactions energy: -38.998 where: short stacking energy: -37.267 Base-Backbone interact. energy: 0.338 local terms energy: -79.387196 where: bonds (distance) C4'-P energy: -20.814 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -0.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -116.457141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.457141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.457141 (E_RNA) where: Base-Base interactions energy: -45.877 where: short stacking energy: -28.879 Base-Backbone interact. energy: -1.967 local terms energy: -68.613062 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -13.625 flat angles P-C4'-P energy: -14.071 tors. eta vs tors. theta energy: -1.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -394.153148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.153148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.153148 (E_RNA) where: Base-Base interactions energy: -259.383 where: short stacking energy: -116.560 Base-Backbone interact. energy: -0.024 local terms energy: -134.746354 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -25.152 flat angles C4'-P-C4' energy: -28.501 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -36.428 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: 7 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -387.700880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.700880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.700880 (E_RNA) where: Base-Base interactions energy: -255.735 where: short stacking energy: -117.808 Base-Backbone interact. energy: -0.152 local terms energy: -131.813999 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -19.456 tors. eta vs tors. theta energy: -37.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -394.367841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.367841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.367841 (E_RNA) where: Base-Base interactions energy: -267.130 where: short stacking energy: -125.439 Base-Backbone interact. energy: -0.001 local terms energy: -127.236551 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -35.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -374.594804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.594804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.594804 (E_RNA) where: Base-Base interactions energy: -256.865 where: short stacking energy: -112.327 Base-Backbone interact. energy: -0.555 local terms energy: -117.174847 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -14.415 tors. eta vs tors. theta energy: -34.289 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: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -358.999934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.999934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.999934 (E_RNA) where: Base-Base interactions energy: -246.246 where: short stacking energy: -112.940 Base-Backbone interact. energy: -0.143 local terms energy: -112.611076 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -18.958 flat angles C4'-P-C4' energy: -23.602 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -33.403 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: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -347.477750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.477750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.477750 (E_RNA) where: Base-Base interactions energy: -238.089 where: short stacking energy: -103.820 Base-Backbone interact. energy: -1.015 local terms energy: -108.373696 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -23.464 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -11.088 tors. eta vs tors. theta energy: -29.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -340.980365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.980365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.980365 (E_RNA) where: Base-Base interactions energy: -227.939 where: short stacking energy: -105.711 Base-Backbone interact. energy: -0.033 local terms energy: -113.008529 where: bonds (distance) C4'-P energy: -17.425 bonds (distance) P-C4' energy: -20.771 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -34.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -286.252154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.252154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.252154 (E_RNA) where: Base-Base interactions energy: -183.353 where: short stacking energy: -81.441 Base-Backbone interact. energy: -0.393 local terms energy: -102.505607 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -16.874 flat angles C4'-P-C4' energy: -24.930 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -28.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -109.762335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.762335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.762335 (E_RNA) where: Base-Base interactions energy: -38.306 where: short stacking energy: -35.463 Base-Backbone interact. energy: -0.118 local terms energy: -71.338736 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -13.344 flat angles P-C4'-P energy: -18.567 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: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -103.635453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.635453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.635453 (E_RNA) where: Base-Base interactions energy: -43.731 where: short stacking energy: -35.661 Base-Backbone interact. energy: 4.084 local terms energy: -63.987819 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -12.388 flat angles P-C4'-P energy: -6.598 tors. eta vs tors. theta energy: -1.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -394.903982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.903982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.903982 (E_RNA) where: Base-Base interactions energy: -264.978 where: short stacking energy: -122.878 Base-Backbone interact. energy: -1.612 local terms energy: -128.313750 where: bonds (distance) C4'-P energy: -20.638 bonds (distance) P-C4' energy: -23.971 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -36.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -383.170681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.170681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170681 (E_RNA) where: Base-Base interactions energy: -252.532 where: short stacking energy: -118.201 Base-Backbone interact. energy: -0.007 local terms energy: -130.631919 where: bonds (distance) C4'-P energy: -24.003 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -385.528260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.528260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.528260 (E_RNA) where: Base-Base interactions energy: -264.156 where: short stacking energy: -114.637 Base-Backbone interact. energy: -0.634 local terms energy: -120.738240 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -371.163724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.163724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.163724 (E_RNA) where: Base-Base interactions energy: -258.585 where: short stacking energy: -117.168 Base-Backbone interact. energy: -0.006 local terms energy: -112.572699 where: bonds (distance) C4'-P energy: -21.543 bonds (distance) P-C4' energy: -16.462 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -35.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -366.599993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.599993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.599993 (E_RNA) where: Base-Base interactions energy: -243.124 where: short stacking energy: -100.024 Base-Backbone interact. energy: -0.480 local terms energy: -122.996310 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -24.582 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -31.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -348.681794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.681794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.681794 (E_RNA) where: Base-Base interactions energy: -229.393 where: short stacking energy: -108.641 Base-Backbone interact. energy: -0.325 local terms energy: -118.964208 where: bonds (distance) C4'-P energy: -25.107 bonds (distance) P-C4' energy: -16.409 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -351.252662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.252662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.252662 (E_RNA) where: Base-Base interactions energy: -243.846 where: short stacking energy: -103.485 Base-Backbone interact. energy: -0.019 local terms energy: -107.388001 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -21.446 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -32.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -276.850865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.850865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.850865 (E_RNA) where: Base-Base interactions energy: -188.298 where: short stacking energy: -75.325 Base-Backbone interact. energy: -0.108 local terms energy: -88.444807 where: bonds (distance) C4'-P energy: -17.863 bonds (distance) P-C4' energy: -13.873 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -15.320 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -108.743298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.743298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.743298 (E_RNA) where: Base-Base interactions energy: -33.846 where: short stacking energy: -31.410 Base-Backbone interact. energy: -0.785 local terms energy: -74.112272 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -20.516 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -110.396921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.396921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.396921 (E_RNA) where: Base-Base interactions energy: -39.399 where: short stacking energy: -31.001 Base-Backbone interact. energy: -1.057 local terms energy: -69.940849 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -15.820 flat angles C4'-P-C4' energy: -17.179 flat angles P-C4'-P energy: -11.195 tors. eta vs tors. theta energy: -3.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -389.524150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.524150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.524150 (E_RNA) where: Base-Base interactions energy: -267.058 where: short stacking energy: -120.574 Base-Backbone interact. energy: -0.017 local terms energy: -122.448874 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -21.333 flat angles C4'-P-C4' energy: -25.405 flat angles P-C4'-P energy: -17.985 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: 2, replica: 7 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -392.674597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.674597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.674597 (E_RNA) where: Base-Base interactions energy: -267.916 where: short stacking energy: -121.877 Base-Backbone interact. energy: -0.469 local terms energy: -124.289475 where: bonds (distance) C4'-P energy: -21.668 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -18.382 tors. eta vs tors. theta energy: -37.386 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: 3, replica: 4 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -379.314676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.314676 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -115.985 Base-Backbone interact. energy: -2.035 local terms energy: -117.658421 where: bonds (distance) C4'-P energy: -17.007 bonds (distance) P-C4' energy: -26.132 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -34.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -364.395137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.395137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.395137 (E_RNA) where: Base-Base interactions energy: -250.720 where: short stacking energy: -111.422 Base-Backbone interact. energy: 0.505 local terms energy: -114.180655 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -20.275 flat angles C4'-P-C4' energy: -26.559 flat angles P-C4'-P energy: -12.948 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -361.855401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.855401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.855401 (E_RNA) where: Base-Base interactions energy: -239.434 where: short stacking energy: -111.173 Base-Backbone interact. energy: -0.001 local terms energy: -122.420748 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -23.285 flat angles P-C4'-P energy: -16.970 tors. eta vs tors. theta energy: -38.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -357.923754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.923754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.923754 (E_RNA) where: Base-Base interactions energy: -239.364 where: short stacking energy: -108.473 Base-Backbone interact. energy: -0.152 local terms energy: -118.408387 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -20.144 tors. eta vs tors. theta energy: -32.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -332.240343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.240343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.240343 (E_RNA) where: Base-Base interactions energy: -226.485 where: short stacking energy: -99.451 Base-Backbone interact. energy: 1.379 local terms energy: -107.134350 where: bonds (distance) C4'-P energy: -19.534 bonds (distance) P-C4' energy: -21.968 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -27.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -256.595898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.595898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.595898 (E_RNA) where: Base-Base interactions energy: -166.902 where: short stacking energy: -76.126 Base-Backbone interact. energy: -0.252 local terms energy: -89.441970 where: bonds (distance) C4'-P energy: -18.428 bonds (distance) P-C4' energy: -25.613 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -18.922 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: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -117.056226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.056226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.056226 (E_RNA) where: Base-Base interactions energy: -43.692 where: short stacking energy: -43.692 Base-Backbone interact. energy: -0.173 local terms energy: -73.191039 where: bonds (distance) C4'-P energy: -19.469 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -17.955 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -7.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -115.185390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.185390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.185390 (E_RNA) where: Base-Base interactions energy: -53.279 where: short stacking energy: -33.367 Base-Backbone interact. energy: -0.234 local terms energy: -61.672250 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -12.940 flat angles C4'-P-C4' energy: -11.021 flat angles P-C4'-P energy: -4.514 tors. eta vs tors. theta energy: -7.340 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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -394.504471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.504471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.504471 (E_RNA) where: Base-Base interactions energy: -269.016 where: short stacking energy: -117.518 Base-Backbone interact. energy: -0.162 local terms energy: -125.326414 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -385.482794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.482794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.482794 (E_RNA) where: Base-Base interactions energy: -255.235 where: short stacking energy: -120.541 Base-Backbone interact. energy: -0.383 local terms energy: -129.864897 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -24.715 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -382.835749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.835749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.835749 (E_RNA) where: Base-Base interactions energy: -265.142 where: short stacking energy: -118.143 Base-Backbone interact. energy: -0.963 local terms energy: -116.730902 where: bonds (distance) C4'-P energy: -20.303 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -35.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -368.601276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.601276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.601276 (E_RNA) where: Base-Base interactions energy: -246.998 where: short stacking energy: -107.585 Base-Backbone interact. energy: -0.559 local terms energy: -121.044140 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -21.539 flat angles C4'-P-C4' energy: -25.975 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -33.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -365.687721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.687721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.687721 (E_RNA) where: Base-Base interactions energy: -246.293 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.424 local terms energy: -118.970755 where: bonds (distance) C4'-P energy: -15.392 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -25.771 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -31.985 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: 357 Temperature: 1.150000 Total energy: -352.332769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.332769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.332769 (E_RNA) where: Base-Base interactions energy: -242.260 where: short stacking energy: -100.767 Base-Backbone interact. energy: -0.097 local terms energy: -109.976053 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -15.342 flat angles C4'-P-C4' energy: -24.751 flat angles P-C4'-P energy: -17.278 tors. eta vs tors. theta energy: -29.945 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: 10 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -325.791393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.791393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.791393 (E_RNA) where: Base-Base interactions energy: -220.993 where: short stacking energy: -91.833 Base-Backbone interact. energy: 2.327 local terms energy: -107.125938 where: bonds (distance) C4'-P energy: -16.644 bonds (distance) P-C4' energy: -20.788 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -27.968 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: 8, replica: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -289.025566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.025566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.025566 (E_RNA) where: Base-Base interactions energy: -199.223 where: short stacking energy: -87.514 Base-Backbone interact. energy: -0.747 local terms energy: -89.056114 where: bonds (distance) C4'-P energy: -20.070 bonds (distance) P-C4' energy: -18.870 flat angles C4'-P-C4' energy: -18.885 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -20.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -115.993778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.993778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.993778 (E_RNA) where: Base-Base interactions energy: -30.973 where: short stacking energy: -29.709 Base-Backbone interact. energy: -1.036 local terms energy: -83.984487 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -20.770 flat angles P-C4'-P energy: -15.113 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -116.427309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.427309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.427309 (E_RNA) where: Base-Base interactions energy: -45.270 where: short stacking energy: -31.604 Base-Backbone interact. energy: -0.381 local terms energy: -70.776708 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -17.561 flat angles P-C4'-P energy: -9.774 tors. eta vs tors. theta energy: 1.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -388.771978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.771978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.771978 (E_RNA) where: Base-Base interactions energy: -256.867 where: short stacking energy: -117.378 Base-Backbone interact. energy: -0.002 local terms energy: -131.902707 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -37.372 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: 4 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -377.158942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.158942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.158942 (E_RNA) where: Base-Base interactions energy: -256.218 where: short stacking energy: -113.279 Base-Backbone interact. energy: -0.003 local terms energy: -120.938318 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -36.096 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: 7 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -365.685505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.685505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.685505 (E_RNA) where: Base-Base interactions energy: -244.661 where: short stacking energy: -112.414 Base-Backbone interact. energy: -0.097 local terms energy: -120.927621 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -20.395 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -359.867549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.867549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.867549 (E_RNA) where: Base-Base interactions energy: -256.294 where: short stacking energy: -110.831 Base-Backbone interact. energy: -0.256 local terms energy: -103.317447 where: bonds (distance) C4'-P energy: -16.432 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -13.431 tors. eta vs tors. theta energy: -29.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -360.597793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.597793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.597793 (E_RNA) where: Base-Base interactions energy: -245.644 where: short stacking energy: -103.163 Base-Backbone interact. energy: 0.446 local terms energy: -115.400239 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -22.239 flat angles P-C4'-P energy: -18.582 tors. eta vs tors. theta energy: -32.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -359.176543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.176543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.176543 (E_RNA) where: Base-Base interactions energy: -241.847 where: short stacking energy: -104.852 Base-Backbone interact. energy: -0.497 local terms energy: -116.832512 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -21.667 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -18.374 tors. eta vs tors. theta energy: -31.261 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: 10 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -323.090527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.090527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.090527 (E_RNA) where: Base-Base interactions energy: -219.998 where: short stacking energy: -98.795 Base-Backbone interact. energy: -0.034 local terms energy: -103.058949 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -22.124 flat angles C4'-P-C4' energy: -20.665 flat angles P-C4'-P energy: -12.528 tors. eta vs tors. theta energy: -25.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -287.173808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.173808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.173808 (E_RNA) where: Base-Base interactions energy: -191.430 where: short stacking energy: -70.634 Base-Backbone interact. energy: -0.219 local terms energy: -95.524869 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -22.132 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -21.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -113.644982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.644982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.644982 (E_RNA) where: Base-Base interactions energy: -34.753 where: short stacking energy: -30.350 Base-Backbone interact. energy: -0.365 local terms energy: -78.527270 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -24.645 flat angles C4'-P-C4' energy: -20.009 flat angles P-C4'-P energy: -13.350 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: 10, replica: 5 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -104.951153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.951153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.951153 (E_RNA) where: Base-Base interactions energy: -45.959 where: short stacking energy: -29.826 Base-Backbone interact. energy: -0.240 local terms energy: -58.752251 where: bonds (distance) C4'-P energy: -24.664 bonds (distance) P-C4' energy: -21.117 flat angles C4'-P-C4' energy: -4.386 flat angles P-C4'-P energy: -13.026 tors. eta vs tors. theta energy: 4.442 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: 1, replica: 8 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -396.543109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.543109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.543109 (E_RNA) where: Base-Base interactions energy: -273.406 where: short stacking energy: -119.316 Base-Backbone interact. energy: -0.026 local terms energy: -123.110989 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -12.126 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -375.471369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.471369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.471369 (E_RNA) where: Base-Base interactions energy: -251.117 where: short stacking energy: -109.039 Base-Backbone interact. energy: -0.810 local terms energy: -123.544951 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -378.126761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.126761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.126761 (E_RNA) where: Base-Base interactions energy: -258.704 where: short stacking energy: -126.053 Base-Backbone interact. energy: -0.826 local terms energy: -118.597064 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -19.985 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -15.582 tors. eta vs tors. theta energy: -35.026 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -352.012043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.012043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.012043 (E_RNA) where: Base-Base interactions energy: -241.148 where: short stacking energy: -105.758 Base-Backbone interact. energy: -0.674 local terms energy: -110.190553 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -20.737 flat angles C4'-P-C4' energy: -21.437 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -349.655902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.655902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.655902 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -101.783 Base-Backbone interact. energy: -0.245 local terms energy: -109.535300 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -19.104 flat angles C4'-P-C4' energy: -22.180 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -31.931 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: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -320.174788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.174788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.174788 (E_RNA) where: Base-Base interactions energy: -218.532 where: short stacking energy: -88.686 Base-Backbone interact. energy: -0.259 local terms energy: -101.384301 where: bonds (distance) C4'-P energy: -18.542 bonds (distance) P-C4' energy: -15.600 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -28.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -308.609926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.609926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.609926 (E_RNA) where: Base-Base interactions energy: -203.532 where: short stacking energy: -94.393 Base-Backbone interact. energy: 0.496 local terms energy: -105.573906 where: bonds (distance) C4'-P energy: -18.398 bonds (distance) P-C4' energy: -21.465 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -28.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -302.688176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.688176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.688176 (E_RNA) where: Base-Base interactions energy: -194.962 where: short stacking energy: -80.453 Base-Backbone interact. energy: -0.074 local terms energy: -107.651420 where: bonds (distance) C4'-P energy: -18.102 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -17.909 tors. eta vs tors. theta energy: -25.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -112.513021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.513021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.513021 (E_RNA) where: Base-Base interactions energy: -32.336 where: short stacking energy: -26.003 Base-Backbone interact. energy: 1.343 local terms energy: -81.520006 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -9.269 flat angles P-C4'-P energy: -10.573 tors. eta vs tors. theta energy: -8.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -110.259217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.259217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.259217 (E_RNA) where: Base-Base interactions energy: -42.110 where: short stacking energy: -42.110 Base-Backbone interact. energy: -0.280 local terms energy: -67.869059 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -0.626 tors. eta vs tors. theta energy: -1.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -391.440049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.440049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.440049 (E_RNA) where: Base-Base interactions energy: -269.668 where: short stacking energy: -123.940 Base-Backbone interact. energy: -0.642 local terms energy: -121.130350 where: bonds (distance) C4'-P energy: -17.020 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -382.233962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.233962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.233962 (E_RNA) where: Base-Base interactions energy: -263.761 where: short stacking energy: -122.520 Base-Backbone interact. energy: -0.027 local terms energy: -118.446203 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -27.188 flat angles P-C4'-P energy: -15.035 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: 3, replica: 4 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -382.617185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.617185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.617185 (E_RNA) where: Base-Base interactions energy: -258.700 where: short stacking energy: -117.634 Base-Backbone interact. energy: -0.490 local terms energy: -123.428075 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -21.429 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -36.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -367.673024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.673024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.673024 (E_RNA) where: Base-Base interactions energy: -244.797 where: short stacking energy: -113.850 Base-Backbone interact. energy: 0.163 local terms energy: -123.038426 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -364.390295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.390295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.390295 (E_RNA) where: Base-Base interactions energy: -247.772 where: short stacking energy: -109.959 Base-Backbone interact. energy: -0.244 local terms energy: -116.374031 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -23.492 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -33.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -316.792321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.792321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.792321 (E_RNA) where: Base-Base interactions energy: -210.089 where: short stacking energy: -91.346 Base-Backbone interact. energy: 1.388 local terms energy: -108.090570 where: bonds (distance) C4'-P energy: -21.321 bonds (distance) P-C4' energy: -21.302 flat angles C4'-P-C4' energy: -21.974 flat angles P-C4'-P energy: -14.828 tors. eta vs tors. theta energy: -28.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -296.161086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.161086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.161086 (E_RNA) where: Base-Base interactions energy: -193.648 where: short stacking energy: -88.881 Base-Backbone interact. energy: -0.167 local terms energy: -102.345654 where: bonds (distance) C4'-P energy: -22.533 bonds (distance) P-C4' energy: -12.518 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -22.755 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: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -321.547062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.547062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.547062 (E_RNA) where: Base-Base interactions energy: -226.522 where: short stacking energy: -84.312 Base-Backbone interact. energy: -0.601 local terms energy: -94.423467 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -19.795 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -12.363 tors. eta vs tors. theta energy: -22.956 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: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -112.689554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.689554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.689554 (E_RNA) where: Base-Base interactions energy: -37.389 where: short stacking energy: -34.621 Base-Backbone interact. energy: -0.303 local terms energy: -74.998251 where: bonds (distance) C4'-P energy: -16.596 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -6.758 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: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -104.988905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.988905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.988905 (E_RNA) where: Base-Base interactions energy: -37.714 where: short stacking energy: -35.618 Base-Backbone interact. energy: -0.424 local terms energy: -66.851056 where: bonds (distance) C4'-P energy: -12.824 bonds (distance) P-C4' energy: -18.496 flat angles C4'-P-C4' energy: -19.772 flat angles P-C4'-P energy: -12.165 tors. eta vs tors. theta energy: -3.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -389.827150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.827150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.827150 (E_RNA) where: Base-Base interactions energy: -261.884 where: short stacking energy: -117.030 Base-Backbone interact. energy: -0.295 local terms energy: -127.648087 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -22.292 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -35.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -386.283555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.283555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.283555 (E_RNA) where: Base-Base interactions energy: -262.587 where: short stacking energy: -117.843 Base-Backbone interact. energy: -0.392 local terms energy: -123.304648 where: bonds (distance) C4'-P energy: -20.984 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.304 tors. eta vs tors. theta energy: -36.756 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: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -375.649727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.649727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.649727 (E_RNA) where: Base-Base interactions energy: -253.684 where: short stacking energy: -113.217 Base-Backbone interact. energy: -1.271 local terms energy: -120.693997 where: bonds (distance) C4'-P energy: -17.539 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -23.604 flat angles P-C4'-P energy: -16.735 tors. eta vs tors. theta energy: -37.631 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: 4, replica: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -371.718713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.718713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.718713 (E_RNA) where: Base-Base interactions energy: -258.812 where: short stacking energy: -108.052 Base-Backbone interact. energy: -0.012 local terms energy: -112.894990 where: bonds (distance) C4'-P energy: -22.313 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -21.449 flat angles P-C4'-P energy: -11.407 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: 5, replica: 9 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -366.288687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.288687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.288687 (E_RNA) where: Base-Base interactions energy: -251.000 where: short stacking energy: -112.222 Base-Backbone interact. energy: -0.023 local terms energy: -115.266023 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -13.379 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: 6, replica: 6 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -314.649545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.649545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.649545 (E_RNA) where: Base-Base interactions energy: -203.744 where: short stacking energy: -101.065 Base-Backbone interact. energy: -0.373 local terms energy: -110.532263 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -27.977 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: 361 Temperature: 1.200000 Total energy: -300.611463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.611463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.611463 (E_RNA) where: Base-Base interactions energy: -194.099 where: short stacking energy: -86.363 Base-Backbone interact. energy: 0.156 local terms energy: -106.668775 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -24.416 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: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -290.590802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.590802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.590802 (E_RNA) where: Base-Base interactions energy: -193.488 where: short stacking energy: -92.462 Base-Backbone interact. energy: -0.169 local terms energy: -96.933308 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -21.935 flat angles P-C4'-P energy: -11.989 tors. eta vs tors. theta energy: -24.133 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: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -125.465453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.465453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.465453 (E_RNA) where: Base-Base interactions energy: -53.401 where: short stacking energy: -50.755 Base-Backbone interact. energy: 0.099 local terms energy: -72.163542 where: bonds (distance) C4'-P energy: -16.211 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -18.667 flat angles P-C4'-P energy: -8.698 tors. eta vs tors. theta energy: -7.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -122.465461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.465461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.465461 (E_RNA) where: Base-Base interactions energy: -42.103 where: short stacking energy: -40.230 Base-Backbone interact. energy: -0.248 local terms energy: -80.114660 where: bonds (distance) C4'-P energy: -20.708 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -19.381 flat angles P-C4'-P energy: -9.776 tors. eta vs tors. theta energy: -4.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -397.689593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.689593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.689593 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -128.441 Base-Backbone interact. energy: -0.005 local terms energy: -127.214120 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -22.382 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -38.488 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -382.458379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.458379 (E_RNA) where: Base-Base interactions energy: -264.667 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.294 local terms energy: -117.496540 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -18.213 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -390.696594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.696594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.696594 (E_RNA) where: Base-Base interactions energy: -263.319 where: short stacking energy: -124.166 Base-Backbone interact. energy: -0.125 local terms energy: -127.252901 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -24.775 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -37.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -370.692889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.692889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.692889 (E_RNA) where: Base-Base interactions energy: -248.942 where: short stacking energy: -112.346 Base-Backbone interact. energy: -1.642 local terms energy: -120.109822 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -19.671 flat angles C4'-P-C4' energy: -22.000 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -361.730838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.730838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.730838 (E_RNA) where: Base-Base interactions energy: -248.718 where: short stacking energy: -106.387 Base-Backbone interact. energy: -0.704 local terms energy: -112.308179 where: bonds (distance) C4'-P energy: -20.764 bonds (distance) P-C4' energy: -17.225 flat angles C4'-P-C4' energy: -21.845 flat angles P-C4'-P energy: -17.270 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: 6, replica: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -317.670333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.670333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.670333 (E_RNA) where: Base-Base interactions energy: -210.416 where: short stacking energy: -86.733 Base-Backbone interact. energy: -1.083 local terms energy: -106.171186 where: bonds (distance) C4'-P energy: -17.713 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -19.986 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -26.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -291.049554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.049554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.049554 (E_RNA) where: Base-Base interactions energy: -189.272 where: short stacking energy: -82.365 Base-Backbone interact. energy: 1.308 local terms energy: -103.085644 where: bonds (distance) C4'-P energy: -20.015 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -13.056 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: 10 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -301.474477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.474477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.474477 (E_RNA) where: Base-Base interactions energy: -199.400 where: short stacking energy: -83.960 Base-Backbone interact. energy: -0.267 local terms energy: -101.807153 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -19.412 flat angles C4'-P-C4' energy: -24.304 flat angles P-C4'-P energy: -13.669 tors. eta vs tors. theta energy: -23.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -127.826444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.826444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.826444 (E_RNA) where: Base-Base interactions energy: -44.548 where: short stacking energy: -43.978 Base-Backbone interact. energy: 0.755 local terms energy: -84.032731 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -21.643 flat angles P-C4'-P energy: -9.559 tors. eta vs tors. theta energy: -7.909 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: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -100.357033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.357033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.357033 (E_RNA) where: Base-Base interactions energy: -38.879 where: short stacking energy: -31.560 Base-Backbone interact. energy: -1.419 local terms energy: -60.059886 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -18.613 flat angles C4'-P-C4' energy: -15.314 flat angles P-C4'-P energy: -10.535 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: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -394.755551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.755551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.755551 (E_RNA) where: Base-Base interactions energy: -269.406 where: short stacking energy: -122.491 Base-Backbone interact. energy: -0.622 local terms energy: -124.727875 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -19.283 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -35.758 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: 363 Temperature: 0.950000 Total energy: -391.925563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.925563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.925563 (E_RNA) where: Base-Base interactions energy: -265.804 where: short stacking energy: -123.721 Base-Backbone interact. energy: -0.032 local terms energy: -126.090154 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -24.726 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -37.774 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: 363 Temperature: 1.000000 Total energy: -372.508977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.508977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.508977 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -109.004 Base-Backbone interact. energy: -0.021 local terms energy: -115.358149 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -23.109 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -33.145 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -377.565930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.565930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.565930 (E_RNA) where: Base-Base interactions energy: -256.690 where: short stacking energy: -117.756 Base-Backbone interact. energy: 0.003 local terms energy: -120.878837 where: bonds (distance) C4'-P energy: -19.767 bonds (distance) P-C4' energy: -22.785 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -19.294 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: 363 Temperature: 1.100000 Total energy: -361.122812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.122812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.122812 (E_RNA) where: Base-Base interactions energy: -240.428 where: short stacking energy: -107.623 Base-Backbone interact. energy: -0.048 local terms energy: -120.647213 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -33.736 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: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -336.462757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.462757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.462757 (E_RNA) where: Base-Base interactions energy: -228.432 where: short stacking energy: -100.718 Base-Backbone interact. energy: 0.002 local terms energy: -108.033189 where: bonds (distance) C4'-P energy: -19.675 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -24.252 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -26.524 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: 363 Temperature: 1.200000 Total energy: -268.181442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.181442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.181442 (E_RNA) where: Base-Base interactions energy: -174.721 where: short stacking energy: -73.438 Base-Backbone interact. energy: -0.030 local terms energy: -93.430491 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -13.209 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: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -329.854686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.854686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.854686 (E_RNA) where: Base-Base interactions energy: -229.928 where: short stacking energy: -100.104 Base-Backbone interact. energy: -0.415 local terms energy: -99.511056 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -16.351 flat angles C4'-P-C4' energy: -20.349 flat angles P-C4'-P energy: -12.751 tors. eta vs tors. theta energy: -26.934 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: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -110.334829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.334829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.334829 (E_RNA) where: Base-Base interactions energy: -41.981 where: short stacking energy: -36.997 Base-Backbone interact. energy: 1.787 local terms energy: -70.140862 where: bonds (distance) C4'-P energy: -23.376 bonds (distance) P-C4' energy: -19.205 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -3.303 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -102.152337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.152337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.152337 (E_RNA) where: Base-Base interactions energy: -34.551 where: short stacking energy: -34.498 Base-Backbone interact. energy: 0.724 local terms energy: -68.325244 where: bonds (distance) C4'-P energy: -14.700 bonds (distance) P-C4' energy: -17.909 flat angles C4'-P-C4' energy: -18.703 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -1.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -390.341508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.341508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.341508 (E_RNA) where: Base-Base interactions energy: -259.757 where: short stacking energy: -115.274 Base-Backbone interact. energy: -0.571 local terms energy: -130.013643 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -37.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -383.052778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.052778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.052778 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -110.503 Base-Backbone interact. energy: -1.847 local terms energy: -121.914358 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -34.240 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: 9 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -373.085387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.085387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.085387 (E_RNA) where: Base-Base interactions energy: -248.562 where: short stacking energy: -103.903 Base-Backbone interact. energy: -0.019 local terms energy: -124.503748 where: bonds (distance) C4'-P energy: -20.123 bonds (distance) P-C4' energy: -21.626 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -36.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -351.604481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.604481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.604481 (E_RNA) where: Base-Base interactions energy: -243.358 where: short stacking energy: -103.804 Base-Backbone interact. energy: -0.226 local terms energy: -108.019771 where: bonds (distance) C4'-P energy: -19.120 bonds (distance) P-C4' energy: -20.354 flat angles C4'-P-C4' energy: -26.109 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -28.802 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: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -365.921067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.921067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.921067 (E_RNA) where: Base-Base interactions energy: -249.170 where: short stacking energy: -103.608 Base-Backbone interact. energy: -0.195 local terms energy: -116.555512 where: bonds (distance) C4'-P energy: -22.914 bonds (distance) P-C4' energy: -22.651 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -15.421 tors. eta vs tors. theta energy: -31.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -340.200196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.200196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.200196 (E_RNA) where: Base-Base interactions energy: -238.755 where: short stacking energy: -97.447 Base-Backbone interact. energy: -0.132 local terms energy: -101.313831 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -14.794 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -30.677 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: 364 Temperature: 1.200000 Total energy: -336.195250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.195250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.195250 (E_RNA) where: Base-Base interactions energy: -224.118 where: short stacking energy: -92.782 Base-Backbone interact. energy: -0.066 local terms energy: -112.011483 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -18.922 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -17.940 tors. eta vs tors. theta energy: -29.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -284.589862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.589862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.589862 (E_RNA) where: Base-Base interactions energy: -182.136 where: short stacking energy: -79.546 Base-Backbone interact. energy: -0.043 local terms energy: -102.410878 where: bonds (distance) C4'-P energy: -21.400 bonds (distance) P-C4' energy: -23.025 flat angles C4'-P-C4' energy: -19.969 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -22.547 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -116.518058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.518058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.518058 (E_RNA) where: Base-Base interactions energy: -42.915 where: short stacking energy: -27.419 Base-Backbone interact. energy: 3.976 local terms energy: -77.579202 where: bonds (distance) C4'-P energy: -22.876 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -16.644 flat angles P-C4'-P energy: -10.642 tors. eta vs tors. theta energy: -2.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -109.051120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.051120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.051120 (E_RNA) where: Base-Base interactions energy: -36.403 where: short stacking energy: -34.135 Base-Backbone interact. energy: -0.224 local terms energy: -72.424801 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -22.060 flat angles C4'-P-C4' energy: -17.460 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: 2.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -391.175044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.175044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.175044 (E_RNA) where: Base-Base interactions energy: -274.100 where: short stacking energy: -122.807 Base-Backbone interact. energy: 0.407 local terms energy: -117.481831 where: bonds (distance) C4'-P energy: -15.223 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -37.582 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: 4 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -384.259784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.259784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.259784 (E_RNA) where: Base-Base interactions energy: -260.898 where: short stacking energy: -115.198 Base-Backbone interact. energy: -0.035 local terms energy: -123.326768 where: bonds (distance) C4'-P energy: -21.315 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -22.893 flat angles P-C4'-P energy: -17.094 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: 3, replica: 9 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -381.064520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.064520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.064520 (E_RNA) where: Base-Base interactions energy: -262.234 where: short stacking energy: -113.087 Base-Backbone interact. energy: -0.397 local terms energy: -118.433399 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -17.010 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -368.276011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.276011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.276011 (E_RNA) where: Base-Base interactions energy: -246.708 where: short stacking energy: -107.842 Base-Backbone interact. energy: -0.161 local terms energy: -121.406661 where: bonds (distance) C4'-P energy: -22.146 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -33.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -360.816385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.816385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.816385 (E_RNA) where: Base-Base interactions energy: -247.526 where: short stacking energy: -107.857 Base-Backbone interact. energy: -0.606 local terms energy: -112.684430 where: bonds (distance) C4'-P energy: -10.207 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -16.822 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: 6, replica: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -367.572410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.572410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.572410 (E_RNA) where: Base-Base interactions energy: -250.907 where: short stacking energy: -116.449 Base-Backbone interact. energy: -0.044 local terms energy: -116.621311 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -25.330 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -339.536247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.536247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.536247 (E_RNA) where: Base-Base interactions energy: -224.624 where: short stacking energy: -100.146 Base-Backbone interact. energy: -0.021 local terms energy: -114.891170 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -17.205 flat angles C4'-P-C4' energy: -23.141 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -344.814894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.814894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.814894 (E_RNA) where: Base-Base interactions energy: -236.322 where: short stacking energy: -98.825 Base-Backbone interact. energy: -0.031 local terms energy: -108.461536 where: bonds (distance) C4'-P energy: -13.148 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -24.623 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -35.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -145.317656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.317656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.317656 (E_RNA) where: Base-Base interactions energy: -82.770 where: short stacking energy: -30.129 Base-Backbone interact. energy: -0.139 local terms energy: -62.408494 where: bonds (distance) C4'-P energy: -18.645 bonds (distance) P-C4' energy: -17.605 flat angles C4'-P-C4' energy: -18.935 flat angles P-C4'-P energy: -4.899 tors. eta vs tors. theta energy: -2.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -103.436651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.436651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.436651 (E_RNA) where: Base-Base interactions energy: -33.614 where: short stacking energy: -33.614 Base-Backbone interact. energy: 1.893 local terms energy: -71.715583 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -19.341 flat angles P-C4'-P energy: -11.510 tors. eta vs tors. theta energy: 5.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -388.554644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.554644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.554644 (E_RNA) where: Base-Base interactions energy: -267.594 where: short stacking energy: -118.493 Base-Backbone interact. energy: -0.243 local terms energy: -120.718235 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -24.166 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -33.791 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -391.963305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.963305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.963305 (E_RNA) where: Base-Base interactions energy: -266.103 where: short stacking energy: -117.676 Base-Backbone interact. energy: -0.040 local terms energy: -125.819816 where: bonds (distance) C4'-P energy: -17.554 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -375.585039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.585039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.585039 (E_RNA) where: Base-Base interactions energy: -256.386 where: short stacking energy: -111.111 Base-Backbone interact. energy: -0.080 local terms energy: -119.119350 where: bonds (distance) C4'-P energy: -24.267 bonds (distance) P-C4' energy: -19.645 flat angles C4'-P-C4' energy: -18.610 flat angles P-C4'-P energy: -20.540 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: 4, replica: 9 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -372.025006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.025006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.025006 (E_RNA) where: Base-Base interactions energy: -253.260 where: short stacking energy: -104.871 Base-Backbone interact. energy: -0.001 local terms energy: -118.764206 where: bonds (distance) C4'-P energy: -20.282 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -22.801 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -363.852408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.852408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.852408 (E_RNA) where: Base-Base interactions energy: -249.205 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.967 local terms energy: -113.680492 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -15.632 flat angles C4'-P-C4' energy: -25.191 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -32.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -354.776399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.776399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.776399 (E_RNA) where: Base-Base interactions energy: -239.507 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.551 local terms energy: -114.719166 where: bonds (distance) C4'-P energy: -20.087 bonds (distance) P-C4' energy: -22.097 flat angles C4'-P-C4' energy: -22.142 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -339.025519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.025519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.025519 (E_RNA) where: Base-Base interactions energy: -224.847 where: short stacking energy: -101.891 Base-Backbone interact. energy: -0.648 local terms energy: -113.530432 where: bonds (distance) C4'-P energy: -19.136 bonds (distance) P-C4' energy: -19.904 flat angles C4'-P-C4' energy: -21.986 flat angles P-C4'-P energy: -17.426 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: 8, replica: 6 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -345.741973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.741973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.741973 (E_RNA) where: Base-Base interactions energy: -240.534 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.310 local terms energy: -104.897507 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -19.489 flat angles C4'-P-C4' energy: -17.245 flat angles P-C4'-P energy: -17.320 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: 9, replica: 5 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -113.300299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.300299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.300299 (E_RNA) where: Base-Base interactions energy: -39.129 where: short stacking energy: -37.105 Base-Backbone interact. energy: -0.273 local terms energy: -73.897967 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -19.078 flat angles C4'-P-C4' energy: -21.414 flat angles P-C4'-P energy: -11.303 tors. eta vs tors. theta energy: 1.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -102.494271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.494271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.494271 (E_RNA) where: Base-Base interactions energy: -47.831 where: short stacking energy: -33.575 Base-Backbone interact. energy: 2.383 local terms energy: -57.045794 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -15.024 flat angles C4'-P-C4' energy: -17.658 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: -0.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -401.840221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.840221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.840221 (E_RNA) where: Base-Base interactions energy: -275.960 where: short stacking energy: -126.137 Base-Backbone interact. energy: -0.004 local terms energy: -125.875751 where: bonds (distance) C4'-P energy: -23.990 bonds (distance) P-C4' energy: -21.578 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -36.577 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: 2, replica: 7 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -387.107916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.107916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.107916 (E_RNA) where: Base-Base interactions energy: -266.108 where: short stacking energy: -117.019 Base-Backbone interact. energy: -0.018 local terms energy: -120.982140 where: bonds (distance) C4'-P energy: -22.291 bonds (distance) P-C4' energy: -22.430 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -16.518 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -382.863294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.863294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.863294 (E_RNA) where: Base-Base interactions energy: -264.693 where: short stacking energy: -122.041 Base-Backbone interact. energy: -0.007 local terms energy: -118.163681 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -23.669 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -37.220 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: 367 Temperature: 1.050000 Total energy: -376.438340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.438340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.438340 (E_RNA) where: Base-Base interactions energy: -257.239 where: short stacking energy: -117.233 Base-Backbone interact. energy: 0.183 local terms energy: -119.382283 where: bonds (distance) C4'-P energy: -18.174 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -15.805 tors. eta vs tors. theta energy: -34.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -343.919490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.919490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.919490 (E_RNA) where: Base-Base interactions energy: -229.339 where: short stacking energy: -101.604 Base-Backbone interact. energy: -0.015 local terms energy: -114.566285 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -23.859 flat angles C4'-P-C4' energy: -21.105 flat angles P-C4'-P energy: -16.515 tors. eta vs tors. theta energy: -29.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -359.342736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.342736 (E_RNA) where: Base-Base interactions energy: -239.295 where: short stacking energy: -109.384 Base-Backbone interact. energy: -0.715 local terms energy: -119.332699 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -14.206 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: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -375.560138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.560138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.560138 (E_RNA) where: Base-Base interactions energy: -258.766 where: short stacking energy: -120.413 Base-Backbone interact. energy: -0.011 local terms energy: -116.782809 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.012 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -16.905 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: 8, replica: 6 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -322.475644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.475644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.475644 (E_RNA) where: Base-Base interactions energy: -218.548 where: short stacking energy: -96.174 Base-Backbone interact. energy: 1.671 local terms energy: -105.599057 where: bonds (distance) C4'-P energy: -19.154 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -22.629 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: 9, replica: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -130.542496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -130.542496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -130.542496 (E_RNA) where: Base-Base interactions energy: -51.280 where: short stacking energy: -51.280 Base-Backbone interact. energy: -0.080 local terms energy: -79.182290 where: bonds (distance) C4'-P energy: -18.053 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -13.405 tors. eta vs tors. theta energy: -8.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -106.266924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.266924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.266924 (E_RNA) where: Base-Base interactions energy: -32.318 where: short stacking energy: -31.902 Base-Backbone interact. energy: -0.182 local terms energy: -73.767144 where: bonds (distance) C4'-P energy: -9.559 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -22.836 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: 0.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -387.516119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.516119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.516119 (E_RNA) where: Base-Base interactions energy: -258.345 where: short stacking energy: -120.639 Base-Backbone interact. energy: -1.014 local terms energy: -128.157213 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -22.480 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -35.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -385.600536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.600536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.600536 (E_RNA) where: Base-Base interactions energy: -260.460 where: short stacking energy: -118.976 Base-Backbone interact. energy: -0.058 local terms energy: -125.082374 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -18.024 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: 3, replica: 9 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -381.379747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.379747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.379747 (E_RNA) where: Base-Base interactions energy: -260.081 where: short stacking energy: -111.375 Base-Backbone interact. energy: 0.087 local terms energy: -121.385598 where: bonds (distance) C4'-P energy: -23.750 bonds (distance) P-C4' energy: -22.339 flat angles C4'-P-C4' energy: -25.322 flat angles P-C4'-P energy: -15.631 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: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -361.802091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.802091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.802091 (E_RNA) where: Base-Base interactions energy: -243.713 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.306 local terms energy: -117.782972 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -21.229 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -361.882591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.882591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.882591 (E_RNA) where: Base-Base interactions energy: -244.828 where: short stacking energy: -110.696 Base-Backbone interact. energy: -0.140 local terms energy: -116.913887 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -32.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -349.815483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.815483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.815483 (E_RNA) where: Base-Base interactions energy: -238.085 where: short stacking energy: -101.299 Base-Backbone interact. energy: -0.177 local terms energy: -111.553199 where: bonds (distance) C4'-P energy: -21.167 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -24.406 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -31.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -349.578610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.578610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.578610 (E_RNA) where: Base-Base interactions energy: -237.694 where: short stacking energy: -112.757 Base-Backbone interact. energy: 0.841 local terms energy: -112.725873 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -20.031 flat angles C4'-P-C4' energy: -17.259 flat angles P-C4'-P energy: -18.370 tors. eta vs tors. theta energy: -37.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -346.595641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.595641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.595641 (E_RNA) where: Base-Base interactions energy: -245.014 where: short stacking energy: -107.407 Base-Backbone interact. energy: -0.603 local terms energy: -100.978138 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -13.910 flat angles C4'-P-C4' energy: -21.893 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -30.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -108.740340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.740340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.740340 (E_RNA) where: Base-Base interactions energy: -37.993 where: short stacking energy: -35.515 Base-Backbone interact. energy: -0.070 local terms energy: -70.677893 where: bonds (distance) C4'-P energy: -12.587 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -14.222 flat angles P-C4'-P energy: -13.205 tors. eta vs tors. theta energy: -9.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -98.723197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.723197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.723197 (E_RNA) where: Base-Base interactions energy: -24.292 where: short stacking energy: -22.543 Base-Backbone interact. energy: -0.222 local terms energy: -74.209196 where: bonds (distance) C4'-P energy: -22.227 bonds (distance) P-C4' energy: -22.925 flat angles C4'-P-C4' energy: -19.433 flat angles P-C4'-P energy: -13.260 tors. eta vs tors. theta energy: 3.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -394.041251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.041251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.041251 (E_RNA) where: Base-Base interactions energy: -262.451 where: short stacking energy: -120.748 Base-Backbone interact. energy: -1.218 local terms energy: -130.372215 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -22.935 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -14.854 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -377.254428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.254428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.254428 (E_RNA) where: Base-Base interactions energy: -256.775 where: short stacking energy: -111.877 Base-Backbone interact. energy: -0.368 local terms energy: -120.111209 where: bonds (distance) C4'-P energy: -19.151 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -33.579 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: 9 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -379.885340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.885340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.885340 (E_RNA) where: Base-Base interactions energy: -261.809 where: short stacking energy: -117.986 Base-Backbone interact. energy: -0.005 local terms energy: -118.070875 where: bonds (distance) C4'-P energy: -20.660 bonds (distance) P-C4' energy: -18.339 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -367.668514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.668514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.668514 (E_RNA) where: Base-Base interactions energy: -266.172 where: short stacking energy: -114.292 Base-Backbone interact. energy: 1.284 local terms energy: -102.781202 where: bonds (distance) C4'-P energy: -16.409 bonds (distance) P-C4' energy: -16.021 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -364.254773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254773 (E_RNA) where: Base-Base interactions energy: -257.825 where: short stacking energy: -109.874 Base-Backbone interact. energy: -0.647 local terms energy: -105.782939 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -20.958 flat angles C4'-P-C4' energy: -24.469 flat angles P-C4'-P energy: -10.744 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: 6, replica: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -348.561953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.561953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.561953 (E_RNA) where: Base-Base interactions energy: -242.599 where: short stacking energy: -108.219 Base-Backbone interact. energy: -1.253 local terms energy: -104.710526 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -15.127 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -15.246 tors. eta vs tors. theta energy: -34.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -347.563979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.563979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.563979 (E_RNA) where: Base-Base interactions energy: -234.213 where: short stacking energy: -103.263 Base-Backbone interact. energy: -0.480 local terms energy: -112.871282 where: bonds (distance) C4'-P energy: -15.569 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -25.063 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: -32.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -300.052046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.052046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.052046 (E_RNA) where: Base-Base interactions energy: -206.301 where: short stacking energy: -91.314 Base-Backbone interact. energy: -0.016 local terms energy: -93.735652 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -20.394 flat angles C4'-P-C4' energy: -18.256 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -26.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -123.224810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.224810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.224810 (E_RNA) where: Base-Base interactions energy: -51.416 where: short stacking energy: -33.746 Base-Backbone interact. energy: 0.072 local terms energy: -71.880603 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -14.562 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -1.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -111.300714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.300714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.300714 (E_RNA) where: Base-Base interactions energy: -48.578 where: short stacking energy: -42.213 Base-Backbone interact. energy: -0.272 local terms energy: -62.451025 where: bonds (distance) C4'-P energy: -12.900 bonds (distance) P-C4' energy: -20.647 flat angles C4'-P-C4' energy: -9.194 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -385.763981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.763981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.763981 (E_RNA) where: Base-Base interactions energy: -265.041 where: short stacking energy: -116.727 Base-Backbone interact. energy: -0.027 local terms energy: -120.695336 where: bonds (distance) C4'-P energy: -24.710 bonds (distance) P-C4' energy: -21.477 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -17.669 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: 2, replica: 7 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -382.365703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.365703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.365703 (E_RNA) where: Base-Base interactions energy: -271.440 where: short stacking energy: -117.139 Base-Backbone interact. energy: -0.320 local terms energy: -110.605273 where: bonds (distance) C4'-P energy: -15.213 bonds (distance) P-C4' energy: -19.863 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -14.490 tors. eta vs tors. theta energy: -35.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -371.705296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.705296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.705296 (E_RNA) where: Base-Base interactions energy: -249.642 where: short stacking energy: -116.513 Base-Backbone interact. energy: -0.001 local terms energy: -122.063183 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -23.070 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -34.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -381.636707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.636707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.636707 (E_RNA) where: Base-Base interactions energy: -262.365 where: short stacking energy: -122.968 Base-Backbone interact. energy: -0.577 local terms energy: -118.694603 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -20.335 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -15.955 tors. eta vs tors. theta energy: -33.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -369.356572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.356572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.356572 (E_RNA) where: Base-Base interactions energy: -247.893 where: short stacking energy: -110.227 Base-Backbone interact. energy: -0.007 local terms energy: -121.456395 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -17.532 tors. eta vs tors. theta energy: -36.523 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: 2 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -370.675103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.675103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.675103 (E_RNA) where: Base-Base interactions energy: -253.103 where: short stacking energy: -103.696 Base-Backbone interact. energy: -0.001 local terms energy: -117.571249 where: bonds (distance) C4'-P energy: -17.160 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -36.378 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -333.294628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.294628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.294628 (E_RNA) where: Base-Base interactions energy: -229.599 where: short stacking energy: -100.097 Base-Backbone interact. energy: -0.634 local terms energy: -103.061493 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -15.217 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -31.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -300.671283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.671283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.671283 (E_RNA) where: Base-Base interactions energy: -209.137 where: short stacking energy: -87.989 Base-Backbone interact. energy: 0.685 local terms energy: -92.220209 where: bonds (distance) C4'-P energy: -12.840 bonds (distance) P-C4' energy: -20.800 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -7.198 tors. eta vs tors. theta energy: -26.001 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -111.585009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.585009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.585009 (E_RNA) where: Base-Base interactions energy: -38.736 where: short stacking energy: -33.533 Base-Backbone interact. energy: -0.104 local terms energy: -72.745287 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -16.829 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -2.973 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: 1 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -101.479696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.479696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.479696 (E_RNA) where: Base-Base interactions energy: -36.854 where: short stacking energy: -29.864 Base-Backbone interact. energy: 1.736 local terms energy: -66.361396 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -11.455 flat angles C4'-P-C4' energy: -19.283 flat angles P-C4'-P energy: -13.855 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: 4 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -388.697996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.697996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.697996 (E_RNA) where: Base-Base interactions energy: -257.214 where: short stacking energy: -115.865 Base-Backbone interact. energy: -0.314 local terms energy: -131.169377 where: bonds (distance) C4'-P energy: -22.132 bonds (distance) P-C4' energy: -21.859 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -386.467588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.467588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.467588 (E_RNA) where: Base-Base interactions energy: -257.697 where: short stacking energy: -109.801 Base-Backbone interact. energy: -0.283 local terms energy: -128.487441 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -17.914 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: 3, replica: 8 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -377.683452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.683452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.683452 (E_RNA) where: Base-Base interactions energy: -250.853 where: short stacking energy: -109.293 Base-Backbone interact. energy: -0.004 local terms energy: -126.826823 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -363.475699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.475699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.475699 (E_RNA) where: Base-Base interactions energy: -252.629 where: short stacking energy: -98.335 Base-Backbone interact. energy: -0.010 local terms energy: -110.836232 where: bonds (distance) C4'-P energy: -18.474 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: -33.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -359.048694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.048694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.048694 (E_RNA) where: Base-Base interactions energy: -253.002 where: short stacking energy: -109.211 Base-Backbone interact. energy: -0.876 local terms energy: -105.170420 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -20.838 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -31.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -345.549974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.549974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.549974 (E_RNA) where: Base-Base interactions energy: -235.532 where: short stacking energy: -105.239 Base-Backbone interact. energy: -0.089 local terms energy: -109.928831 where: bonds (distance) C4'-P energy: -14.456 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -31.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -340.138987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.138987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.138987 (E_RNA) where: Base-Base interactions energy: -233.167 where: short stacking energy: -98.850 Base-Backbone interact. energy: 0.383 local terms energy: -107.354927 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -20.215 flat angles P-C4'-P energy: -10.612 tors. eta vs tors. theta energy: -33.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -281.561609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.561609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.561609 (E_RNA) where: Base-Base interactions energy: -186.801 where: short stacking energy: -77.427 Base-Backbone interact. energy: -0.085 local terms energy: -94.675617 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -17.350 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -19.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -128.142032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.142032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.142032 (E_RNA) where: Base-Base interactions energy: -48.677 where: short stacking energy: -42.422 Base-Backbone interact. energy: -0.212 local terms energy: -79.252780 where: bonds (distance) C4'-P energy: -19.246 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -19.025 flat angles P-C4'-P energy: -9.952 tors. eta vs tors. theta energy: -7.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -124.560767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.560767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.560767 (E_RNA) where: Base-Base interactions energy: -47.603 where: short stacking energy: -30.219 Base-Backbone interact. energy: -1.133 local terms energy: -75.823948 where: bonds (distance) C4'-P energy: -17.920 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -17.889 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: 0.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -391.427933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.427933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.427933 (E_RNA) where: Base-Base interactions energy: -265.569 where: short stacking energy: -118.234 Base-Backbone interact. energy: -0.003 local terms energy: -125.856251 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -37.497 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: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -386.772715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.772715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.772715 (E_RNA) where: Base-Base interactions energy: -269.278 where: short stacking energy: -122.015 Base-Backbone interact. energy: -0.009 local terms energy: -117.486513 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -14.209 tors. eta vs tors. theta energy: -35.687 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: 3, replica: 8 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -375.216258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.216258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.216258 (E_RNA) where: Base-Base interactions energy: -253.333 where: short stacking energy: -110.711 Base-Backbone interact. energy: -0.331 local terms energy: -121.552867 where: bonds (distance) C4'-P energy: -19.202 bonds (distance) P-C4' energy: -23.868 flat angles C4'-P-C4' energy: -27.618 flat angles P-C4'-P energy: -16.645 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: 4, replica: 3 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -375.303633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.303633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.303633 (E_RNA) where: Base-Base interactions energy: -252.207 where: short stacking energy: -112.167 Base-Backbone interact. energy: -0.216 local terms energy: -122.880334 where: bonds (distance) C4'-P energy: -19.782 bonds (distance) P-C4' energy: -25.230 flat angles C4'-P-C4' energy: -25.368 flat angles P-C4'-P energy: -19.924 tors. eta vs tors. theta energy: -32.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -367.304031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.304031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.304031 (E_RNA) where: Base-Base interactions energy: -252.339 where: short stacking energy: -115.492 Base-Backbone interact. energy: -0.023 local terms energy: -114.942464 where: bonds (distance) C4'-P energy: -18.465 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -16.529 tors. eta vs tors. theta energy: -34.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -338.977858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.977858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.977858 (E_RNA) where: Base-Base interactions energy: -222.813 where: short stacking energy: -100.590 Base-Backbone interact. energy: -0.264 local terms energy: -115.900229 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -21.816 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -35.049 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: 6 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -314.159933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.159933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.159933 (E_RNA) where: Base-Base interactions energy: -210.848 where: short stacking energy: -85.468 Base-Backbone interact. energy: -0.012 local terms energy: -103.300110 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -21.733 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -324.833915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.833915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.833915 (E_RNA) where: Base-Base interactions energy: -213.565 where: short stacking energy: -90.955 Base-Backbone interact. energy: -0.431 local terms energy: -110.838178 where: bonds (distance) C4'-P energy: -21.801 bonds (distance) P-C4' energy: -17.903 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -31.019 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -123.953736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.953736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.953736 (E_RNA) where: Base-Base interactions energy: -42.948 where: short stacking energy: -38.187 Base-Backbone interact. energy: 1.114 local terms energy: -82.119298 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -21.322 flat angles P-C4'-P energy: -11.133 tors. eta vs tors. theta energy: -4.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -111.258404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.258404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.258404 (E_RNA) where: Base-Base interactions energy: -32.316 where: short stacking energy: -23.743 Base-Backbone interact. energy: -0.462 local terms energy: -78.480563 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -22.199 flat angles P-C4'-P energy: -14.385 tors. eta vs tors. theta energy: 5.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -392.111595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.111595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.111595 (E_RNA) where: Base-Base interactions energy: -263.738 where: short stacking energy: -125.535 Base-Backbone interact. energy: -0.052 local terms energy: -128.321212 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -20.022 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: 2, replica: 4 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -387.428195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.428195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.428195 (E_RNA) where: Base-Base interactions energy: -265.161 where: short stacking energy: -119.556 Base-Backbone interact. energy: -0.059 local terms energy: -122.208477 where: bonds (distance) C4'-P energy: -22.003 bonds (distance) P-C4' energy: -24.497 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -35.096 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: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -379.449154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.449154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.449154 (E_RNA) where: Base-Base interactions energy: -253.039 where: short stacking energy: -119.122 Base-Backbone interact. energy: -0.609 local terms energy: -125.800342 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -35.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -365.046094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.046094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.046094 (E_RNA) where: Base-Base interactions energy: -247.334 where: short stacking energy: -115.370 Base-Backbone interact. energy: -0.744 local terms energy: -116.968070 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -23.620 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -32.082 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: 3 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -358.003042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.003042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.003042 (E_RNA) where: Base-Base interactions energy: -233.505 where: short stacking energy: -100.151 Base-Backbone interact. energy: -0.032 local terms energy: -124.466607 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -33.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -329.906342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.906342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.906342 (E_RNA) where: Base-Base interactions energy: -228.321 where: short stacking energy: -101.046 Base-Backbone interact. energy: -0.274 local terms energy: -101.311285 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -17.133 flat angles C4'-P-C4' energy: -20.960 flat angles P-C4'-P energy: -10.148 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -309.221016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.221016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.221016 (E_RNA) where: Base-Base interactions energy: -194.199 where: short stacking energy: -88.217 Base-Backbone interact. energy: -0.487 local terms energy: -114.535566 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -26.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -316.450011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.450011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.450011 (E_RNA) where: Base-Base interactions energy: -223.890 where: short stacking energy: -101.948 Base-Backbone interact. energy: -0.599 local terms energy: -91.961393 where: bonds (distance) C4'-P energy: -11.003 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -17.891 flat angles P-C4'-P energy: -12.986 tors. eta vs tors. theta energy: -26.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -111.425807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.425807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.425807 (E_RNA) where: Base-Base interactions energy: -44.889 where: short stacking energy: -40.251 Base-Backbone interact. energy: -0.240 local terms energy: -66.296546 where: bonds (distance) C4'-P energy: -17.369 bonds (distance) P-C4' energy: -20.122 flat angles C4'-P-C4' energy: -20.332 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: 3.844 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: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -105.504751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.504751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.504751 (E_RNA) where: Base-Base interactions energy: -44.074 where: short stacking energy: -25.779 Base-Backbone interact. energy: 2.010 local terms energy: -63.441084 where: bonds (distance) C4'-P energy: -18.619 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -9.766 flat angles P-C4'-P energy: -10.021 tors. eta vs tors. theta energy: -3.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -390.502839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.502839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.502839 (E_RNA) where: Base-Base interactions energy: -262.422 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.101 local terms energy: -127.980070 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -392.026206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.026206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.026206 (E_RNA) where: Base-Base interactions energy: -268.452 where: short stacking energy: -123.642 Base-Backbone interact. energy: -0.008 local terms energy: -123.566003 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -39.249 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: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -379.372465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.372465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.372465 (E_RNA) where: Base-Base interactions energy: -260.057 where: short stacking energy: -112.380 Base-Backbone interact. energy: -0.413 local terms energy: -118.902883 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -22.663 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -32.757 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: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -376.493899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.493899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.493899 (E_RNA) where: Base-Base interactions energy: -262.777 where: short stacking energy: -110.675 Base-Backbone interact. energy: -0.005 local terms energy: -113.711587 where: bonds (distance) C4'-P energy: -21.468 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -22.311 flat angles P-C4'-P energy: -14.984 tors. eta vs tors. theta energy: -32.791 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: 5, replica: 3 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -359.126615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.126615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.126615 (E_RNA) where: Base-Base interactions energy: -239.655 where: short stacking energy: -113.126 Base-Backbone interact. energy: -0.043 local terms energy: -119.428420 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -22.264 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -14.619 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: 6 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -327.470431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.470431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.470431 (E_RNA) where: Base-Base interactions energy: -215.178 where: short stacking energy: -94.378 Base-Backbone interact. energy: 0.056 local terms energy: -112.348921 where: bonds (distance) C4'-P energy: -21.641 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -28.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -329.657266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.657266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.657266 (E_RNA) where: Base-Base interactions energy: -226.221 where: short stacking energy: -99.598 Base-Backbone interact. energy: 0.735 local terms energy: -104.171350 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -18.043 flat angles C4'-P-C4' energy: -17.088 flat angles P-C4'-P energy: -16.253 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: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -284.039348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.039348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.039348 (E_RNA) where: Base-Base interactions energy: -191.357 where: short stacking energy: -81.409 Base-Backbone interact. energy: -0.001 local terms energy: -92.681089 where: bonds (distance) C4'-P energy: -20.111 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -22.918 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: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -118.144871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.144871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.144871 (E_RNA) where: Base-Base interactions energy: -36.523 where: short stacking energy: -36.523 Base-Backbone interact. energy: -0.534 local terms energy: -81.087624 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -8.097 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: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -102.670279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.670279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.670279 (E_RNA) where: Base-Base interactions energy: -41.156 where: short stacking energy: -40.432 Base-Backbone interact. energy: -0.304 local terms energy: -61.209829 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.748 flat angles C4'-P-C4' energy: -9.175 flat angles P-C4'-P energy: -7.525 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: 1, replica: 4 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -387.047507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.047507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.047507 (E_RNA) where: Base-Base interactions energy: -263.922 where: short stacking energy: -120.247 Base-Backbone interact. energy: -0.008 local terms energy: -123.116932 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -20.160 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: 2, replica: 7 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -401.645619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.645619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.645619 (E_RNA) where: Base-Base interactions energy: -269.147 where: short stacking energy: -122.184 Base-Backbone interact. energy: -2.635 local terms energy: -129.863540 where: bonds (distance) C4'-P energy: -22.338 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -26.540 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -377.451844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.451844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.451844 (E_RNA) where: Base-Base interactions energy: -260.950 where: short stacking energy: -117.448 Base-Backbone interact. energy: -0.719 local terms energy: -115.783509 where: bonds (distance) C4'-P energy: -15.363 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -25.468 flat angles P-C4'-P energy: -18.339 tors. eta vs tors. theta energy: -35.033 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: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -366.136858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.136858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.136858 (E_RNA) where: Base-Base interactions energy: -248.278 where: short stacking energy: -102.837 Base-Backbone interact. energy: -0.049 local terms energy: -117.810582 where: bonds (distance) C4'-P energy: -19.851 bonds (distance) P-C4' energy: -20.651 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -29.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -353.356493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.356493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.356493 (E_RNA) where: Base-Base interactions energy: -244.920 where: short stacking energy: -109.561 Base-Backbone interact. energy: -0.008 local terms energy: -108.428493 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -19.487 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -366.803113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.803113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.803113 (E_RNA) where: Base-Base interactions energy: -240.921 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.162 local terms energy: -125.719623 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -23.933 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -35.468 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: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -325.871524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.871524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.871524 (E_RNA) where: Base-Base interactions energy: -212.823 where: short stacking energy: -96.772 Base-Backbone interact. energy: -0.008 local terms energy: -113.041149 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -20.997 flat angles C4'-P-C4' energy: -24.042 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -299.648653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.648653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.648653 (E_RNA) where: Base-Base interactions energy: -197.498 where: short stacking energy: -84.350 Base-Backbone interact. energy: -0.161 local terms energy: -101.989338 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -16.857 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -26.669 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: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -117.313595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.313595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.313595 (E_RNA) where: Base-Base interactions energy: -54.536 where: short stacking energy: -31.847 Base-Backbone interact. energy: -0.328 local terms energy: -62.449020 where: bonds (distance) C4'-P energy: -11.065 bonds (distance) P-C4' energy: -20.274 flat angles C4'-P-C4' energy: -16.451 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -1.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -105.931326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.931326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.931326 (E_RNA) where: Base-Base interactions energy: -48.369 where: short stacking energy: -44.260 Base-Backbone interact. energy: -0.594 local terms energy: -56.968529 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -13.247 flat angles C4'-P-C4' energy: -15.746 flat angles P-C4'-P energy: -7.170 tors. eta vs tors. theta energy: -2.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -393.401643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.401643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.401643 (E_RNA) where: Base-Base interactions energy: -267.257 where: short stacking energy: -112.905 Base-Backbone interact. energy: -0.022 local terms energy: -126.122481 where: bonds (distance) C4'-P energy: -22.122 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -24.464 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -35.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -383.986884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.986884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.986884 (E_RNA) where: Base-Base interactions energy: -264.736 where: short stacking energy: -125.596 Base-Backbone interact. energy: -1.719 local terms energy: -117.532005 where: bonds (distance) C4'-P energy: -23.352 bonds (distance) P-C4' energy: -18.799 flat angles C4'-P-C4' energy: -22.838 flat angles P-C4'-P energy: -16.321 tors. eta vs tors. theta energy: -36.222 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: 376 Temperature: 1.000000 Total energy: -375.577395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.577395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.577395 (E_RNA) where: Base-Base interactions energy: -257.130 where: short stacking energy: -117.294 Base-Backbone interact. energy: -0.010 local terms energy: -118.437960 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -18.972 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -15.311 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: 4, replica: 8 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -369.483133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.483133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.483133 (E_RNA) where: Base-Base interactions energy: -253.431 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.011 local terms energy: -116.040689 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -17.145 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -36.019 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: 10 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -361.085366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.085366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.085366 (E_RNA) where: Base-Base interactions energy: -246.718 where: short stacking energy: -110.609 Base-Backbone interact. energy: -0.001 local terms energy: -114.366145 where: bonds (distance) C4'-P energy: -17.006 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -25.088 flat angles P-C4'-P energy: -14.668 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: 6, replica: 3 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -322.009587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.009587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.009587 (E_RNA) where: Base-Base interactions energy: -221.329 where: short stacking energy: -93.026 Base-Backbone interact. energy: -0.269 local terms energy: -100.411478 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -19.533 flat angles P-C4'-P energy: -8.955 tors. eta vs tors. theta energy: -26.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -308.693066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.693066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.693066 (E_RNA) where: Base-Base interactions energy: -203.407 where: short stacking energy: -91.304 Base-Backbone interact. energy: -0.053 local terms energy: -105.232644 where: bonds (distance) C4'-P energy: -15.519 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -25.238 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: 6 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -289.964120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.964120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.964120 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -82.825 Base-Backbone interact. energy: -0.025 local terms energy: -92.156378 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -21.658 flat angles P-C4'-P energy: -8.641 tors. eta vs tors. theta energy: -24.180 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: 376 Temperature: 1.300000 Total energy: -122.313223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.313223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.313223 (E_RNA) where: Base-Base interactions energy: -42.950 where: short stacking energy: -42.132 Base-Backbone interact. energy: -0.072 local terms energy: -79.291766 where: bonds (distance) C4'-P energy: -19.177 bonds (distance) P-C4' energy: -15.148 flat angles C4'-P-C4' energy: -21.936 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -7.838 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: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -120.189609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.189609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.189609 (E_RNA) where: Base-Base interactions energy: -53.523 where: short stacking energy: -47.131 Base-Backbone interact. energy: -0.246 local terms energy: -66.420726 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -15.975 flat angles C4'-P-C4' energy: -13.667 flat angles P-C4'-P energy: -8.222 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -390.473785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.473785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.473785 (E_RNA) where: Base-Base interactions energy: -265.030 where: short stacking energy: -117.111 Base-Backbone interact. energy: -0.007 local terms energy: -125.436078 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -36.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -378.455817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.455817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.455817 (E_RNA) where: Base-Base interactions energy: -256.868 where: short stacking energy: -110.420 Base-Backbone interact. energy: -0.430 local terms energy: -121.157488 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -21.442 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -374.918267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.918267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.918267 (E_RNA) where: Base-Base interactions energy: -253.154 where: short stacking energy: -107.843 Base-Backbone interact. energy: -2.935 local terms energy: -118.829083 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -16.941 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: 4, replica: 8 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -368.075750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.075750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.075750 (E_RNA) where: Base-Base interactions energy: -253.385 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.093 local terms energy: -114.598210 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -31.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -370.777488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.777488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.777488 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -112.898 Base-Backbone interact. energy: -0.003 local terms energy: -119.408204 where: bonds (distance) C4'-P energy: -17.892 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -20.366 flat angles P-C4'-P energy: -21.809 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -310.297237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.297237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.297237 (E_RNA) where: Base-Base interactions energy: -203.901 where: short stacking energy: -95.265 Base-Backbone interact. energy: -0.104 local terms energy: -106.292977 where: bonds (distance) C4'-P energy: -16.297 bonds (distance) P-C4' energy: -20.415 flat angles C4'-P-C4' energy: -23.873 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -28.154 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: 3 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -331.831449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.831449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.831449 (E_RNA) where: Base-Base interactions energy: -221.986 where: short stacking energy: -96.738 Base-Backbone interact. energy: -1.297 local terms energy: -108.548087 where: bonds (distance) C4'-P energy: -20.108 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -17.424 flat angles P-C4'-P energy: -14.405 tors. eta vs tors. theta energy: -30.426 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: 6 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -292.647561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.647561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.647561 (E_RNA) where: Base-Base interactions energy: -198.118 where: short stacking energy: -89.478 Base-Backbone interact. energy: 0.196 local terms energy: -94.725451 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -18.583 flat angles C4'-P-C4' energy: -18.510 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -21.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -110.155927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.155927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.155927 (E_RNA) where: Base-Base interactions energy: -44.812 where: short stacking energy: -40.732 Base-Backbone interact. energy: -0.297 local terms energy: -65.047306 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -17.617 flat angles P-C4'-P energy: -5.193 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: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -106.034147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.034147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.034147 (E_RNA) where: Base-Base interactions energy: -37.223 where: short stacking energy: -25.743 Base-Backbone interact. energy: 0.097 local terms energy: -68.908804 where: bonds (distance) C4'-P energy: -19.304 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -15.952 flat angles P-C4'-P energy: -8.388 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: 1, replica: 4 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -392.508544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.508544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.508544 (E_RNA) where: Base-Base interactions energy: -273.031 where: short stacking energy: -119.047 Base-Backbone interact. energy: -0.366 local terms energy: -119.111597 where: bonds (distance) C4'-P energy: -18.980 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -23.250 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -38.707 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: 2, replica: 9 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -374.171569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.171569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.171569 (E_RNA) where: Base-Base interactions energy: -246.155 where: short stacking energy: -109.833 Base-Backbone interact. energy: -0.823 local terms energy: -127.193592 where: bonds (distance) C4'-P energy: -22.479 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -33.548 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: 8 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -374.219523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.219523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.219523 (E_RNA) where: Base-Base interactions energy: -252.487 where: short stacking energy: -113.442 Base-Backbone interact. energy: 0.241 local terms energy: -121.973501 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -15.599 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -378.139806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.139806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.139806 (E_RNA) where: Base-Base interactions energy: -263.546 where: short stacking energy: -119.101 Base-Backbone interact. energy: -1.525 local terms energy: -113.069358 where: bonds (distance) C4'-P energy: -17.531 bonds (distance) P-C4' energy: -17.386 flat angles C4'-P-C4' energy: -21.304 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -38.925 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: 378 Temperature: 1.100000 Total energy: -368.207897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.207897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.207897 (E_RNA) where: Base-Base interactions energy: -250.826 where: short stacking energy: -115.332 Base-Backbone interact. energy: -0.006 local terms energy: -117.375318 where: bonds (distance) C4'-P energy: -19.231 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -25.178 flat angles P-C4'-P energy: -18.033 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: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -308.100033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.100033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.100033 (E_RNA) where: Base-Base interactions energy: -201.567 where: short stacking energy: -94.601 Base-Backbone interact. energy: -0.005 local terms energy: -106.527450 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -21.435 flat angles C4'-P-C4' energy: -17.043 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: -26.863 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: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -324.589524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.589524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.589524 (E_RNA) where: Base-Base interactions energy: -225.747 where: short stacking energy: -97.748 Base-Backbone interact. energy: 1.598 local terms energy: -100.440792 where: bonds (distance) C4'-P energy: -17.030 bonds (distance) P-C4' energy: -20.632 flat angles C4'-P-C4' energy: -22.688 flat angles P-C4'-P energy: -13.959 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: 8, replica: 3 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -314.971726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.971726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.971726 (E_RNA) where: Base-Base interactions energy: -215.774 where: short stacking energy: -92.334 Base-Backbone interact. energy: -0.119 local terms energy: -99.079084 where: bonds (distance) C4'-P energy: -18.666 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -20.554 flat angles P-C4'-P energy: -15.880 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -101.831131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.831131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.831131 (E_RNA) where: Base-Base interactions energy: -37.607 where: short stacking energy: -32.614 Base-Backbone interact. energy: 0.553 local terms energy: -64.777490 where: bonds (distance) C4'-P energy: -15.343 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -19.175 flat angles P-C4'-P energy: -11.866 tors. eta vs tors. theta energy: 1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -116.511135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.511135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.511135 (E_RNA) where: Base-Base interactions energy: -42.188 where: short stacking energy: -29.728 Base-Backbone interact. energy: 0.790 local terms energy: -75.113615 where: bonds (distance) C4'-P energy: -22.377 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -7.442 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: 1, replica: 4 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -390.090182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.090182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.090182 (E_RNA) where: Base-Base interactions energy: -261.551 where: short stacking energy: -115.007 Base-Backbone interact. energy: -0.083 local terms energy: -128.457056 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -34.678 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -382.404047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.404047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.404047 (E_RNA) where: Base-Base interactions energy: -258.938 where: short stacking energy: -115.841 Base-Backbone interact. energy: -0.001 local terms energy: -123.465227 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -20.925 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -376.577701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.577701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.577701 (E_RNA) where: Base-Base interactions energy: -255.717 where: short stacking energy: -111.726 Base-Backbone interact. energy: -0.048 local terms energy: -120.812718 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -24.342 flat angles C4'-P-C4' energy: -25.609 flat angles P-C4'-P energy: -15.350 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: 10 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -367.391854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.391854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.391854 (E_RNA) where: Base-Base interactions energy: -245.267 where: short stacking energy: -115.192 Base-Backbone interact. energy: -0.002 local terms energy: -122.122890 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -26.569 flat angles C4'-P-C4' energy: -19.298 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -35.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -356.576382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.576382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.576382 (E_RNA) where: Base-Base interactions energy: -234.748 where: short stacking energy: -97.689 Base-Backbone interact. energy: -0.008 local terms energy: -121.820503 where: bonds (distance) C4'-P energy: -24.209 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -18.791 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: 6, replica: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -353.708591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.708591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.708591 (E_RNA) where: Base-Base interactions energy: -241.034 where: short stacking energy: -106.065 Base-Backbone interact. energy: -0.005 local terms energy: -112.670380 where: bonds (distance) C4'-P energy: -20.067 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -10.231 tors. eta vs tors. theta energy: -32.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -325.759241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.759241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.759241 (E_RNA) where: Base-Base interactions energy: -227.620 where: short stacking energy: -106.506 Base-Backbone interact. energy: -0.579 local terms energy: -97.560487 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -19.159 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -11.908 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: 8, replica: 3 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -297.473055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.473055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.473055 (E_RNA) where: Base-Base interactions energy: -197.994 where: short stacking energy: -79.907 Base-Backbone interact. energy: 0.134 local terms energy: -99.613581 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -17.906 flat angles C4'-P-C4' energy: -25.321 flat angles P-C4'-P energy: -12.148 tors. eta vs tors. theta energy: -21.805 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -111.552067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.552067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.552067 (E_RNA) where: Base-Base interactions energy: -34.202 where: short stacking energy: -31.550 Base-Backbone interact. energy: -0.836 local terms energy: -76.513858 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -20.018 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: 1.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -105.514681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.514681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.514681 (E_RNA) where: Base-Base interactions energy: -33.506 where: short stacking energy: -30.153 Base-Backbone interact. energy: -0.211 local terms energy: -71.797488 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -8.649 flat angles P-C4'-P energy: -13.301 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: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -386.898640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.898640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.898640 (E_RNA) where: Base-Base interactions energy: -272.006 where: short stacking energy: -121.346 Base-Backbone interact. energy: -0.549 local terms energy: -114.343213 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -19.288 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -385.437287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.437287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.437287 (E_RNA) where: Base-Base interactions energy: -260.638 where: short stacking energy: -122.256 Base-Backbone interact. energy: -0.002 local terms energy: -124.797421 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -16.161 tors. eta vs tors. theta energy: -35.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -385.895865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.895865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.895865 (E_RNA) where: Base-Base interactions energy: -260.609 where: short stacking energy: -116.417 Base-Backbone interact. energy: -0.001 local terms energy: -125.286124 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -24.499 flat angles C4'-P-C4' energy: -25.928 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -35.855 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: 380 Temperature: 1.050000 Total energy: -361.561484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.561484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.561484 (E_RNA) where: Base-Base interactions energy: -243.695 where: short stacking energy: -110.700 Base-Backbone interact. energy: -0.017 local terms energy: -117.849318 where: bonds (distance) C4'-P energy: -19.228 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.980 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -31.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -332.991659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.991659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.991659 (E_RNA) where: Base-Base interactions energy: -217.722 where: short stacking energy: -92.935 Base-Backbone interact. energy: -0.173 local terms energy: -115.096758 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -26.247 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -360.188936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.188936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.188936 (E_RNA) where: Base-Base interactions energy: -246.074 where: short stacking energy: -111.192 Base-Backbone interact. energy: -0.722 local terms energy: -113.392865 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -31.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -284.672675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.672675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.672675 (E_RNA) where: Base-Base interactions energy: -187.813 where: short stacking energy: -83.118 Base-Backbone interact. energy: -0.162 local terms energy: -96.697875 where: bonds (distance) C4'-P energy: -18.697 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -15.185 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -22.364 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: 3 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -305.566174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.566174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.566174 (E_RNA) where: Base-Base interactions energy: -203.168 where: short stacking energy: -96.019 Base-Backbone interact. energy: -0.327 local terms energy: -102.070580 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -18.033 flat angles C4'-P-C4' energy: -22.255 flat angles P-C4'-P energy: -8.188 tors. eta vs tors. theta energy: -30.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -113.423491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.423491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.423491 (E_RNA) where: Base-Base interactions energy: -45.017 where: short stacking energy: -35.397 Base-Backbone interact. energy: 3.740 local terms energy: -72.146575 where: bonds (distance) C4'-P energy: -21.786 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -6.889 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: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -108.179048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.179048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.179048 (E_RNA) where: Base-Base interactions energy: -37.299 where: short stacking energy: -37.249 Base-Backbone interact. energy: -0.130 local terms energy: -70.749617 where: bonds (distance) C4'-P energy: -20.859 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -11.852 flat angles P-C4'-P energy: -11.299 tors. eta vs tors. theta energy: -2.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -385.966173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.966173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.966173 (E_RNA) where: Base-Base interactions energy: -254.429 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.687 local terms energy: -130.850117 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -18.915 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: 2, replica: 4 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -384.108905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.108905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.108905 (E_RNA) where: Base-Base interactions energy: -264.063 where: short stacking energy: -118.880 Base-Backbone interact. energy: -0.486 local terms energy: -119.559702 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -22.513 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -34.642 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: 9 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -377.253592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.253592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.253592 (E_RNA) where: Base-Base interactions energy: -263.374 where: short stacking energy: -120.020 Base-Backbone interact. energy: -0.396 local terms energy: -113.483912 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -21.997 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -33.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -376.068599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068599 (E_RNA) where: Base-Base interactions energy: -257.314 where: short stacking energy: -120.916 Base-Backbone interact. energy: 0.393 local terms energy: -119.146996 where: bonds (distance) C4'-P energy: -21.883 bonds (distance) P-C4' energy: -19.797 flat angles C4'-P-C4' energy: -27.763 flat angles P-C4'-P energy: -15.714 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: 5, replica: 6 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -325.897171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.897171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.897171 (E_RNA) where: Base-Base interactions energy: -216.605 where: short stacking energy: -96.180 Base-Backbone interact. energy: -0.192 local terms energy: -109.099939 where: bonds (distance) C4'-P energy: -12.011 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -29.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -349.934775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.934775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.934775 (E_RNA) where: Base-Base interactions energy: -233.589 where: short stacking energy: -109.697 Base-Backbone interact. energy: -1.335 local terms energy: -115.011168 where: bonds (distance) C4'-P energy: -19.634 bonds (distance) P-C4' energy: -18.654 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -36.453 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -287.582340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.582340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.582340 (E_RNA) where: Base-Base interactions energy: -190.079 where: short stacking energy: -77.886 Base-Backbone interact. energy: -0.210 local terms energy: -97.293905 where: bonds (distance) C4'-P energy: -23.953 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -22.144 flat angles P-C4'-P energy: -6.717 tors. eta vs tors. theta energy: -21.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -292.858082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.858082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.858082 (E_RNA) where: Base-Base interactions energy: -192.531 where: short stacking energy: -89.306 Base-Backbone interact. energy: -0.004 local terms energy: -100.323226 where: bonds (distance) C4'-P energy: -21.017 bonds (distance) P-C4' energy: -15.822 flat angles C4'-P-C4' energy: -19.678 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -28.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -111.830021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.830021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.830021 (E_RNA) where: Base-Base interactions energy: -46.521 where: short stacking energy: -40.527 Base-Backbone interact. energy: -0.582 local terms energy: -64.727306 where: bonds (distance) C4'-P energy: -14.087 bonds (distance) P-C4' energy: -17.247 flat angles C4'-P-C4' energy: -12.647 flat angles P-C4'-P energy: -13.012 tors. eta vs tors. theta energy: -7.734 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: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -109.972079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.972079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.972079 (E_RNA) where: Base-Base interactions energy: -30.483 where: short stacking energy: -28.395 Base-Backbone interact. energy: -0.112 local terms energy: -79.377602 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -22.179 flat angles C4'-P-C4' energy: -18.662 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -381.603109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.603109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.603109 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -119.832 Base-Backbone interact. energy: -0.438 local terms energy: -119.542494 where: bonds (distance) C4'-P energy: -15.933 bonds (distance) P-C4' energy: -25.864 flat angles C4'-P-C4' energy: -26.515 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -388.631148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.631148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.631148 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -115.634 Base-Backbone interact. energy: -0.239 local terms energy: -125.041988 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -24.310 flat angles C4'-P-C4' energy: -24.254 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -35.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -383.495430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.495430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.495430 (E_RNA) where: Base-Base interactions energy: -263.265 where: short stacking energy: -117.913 Base-Backbone interact. energy: -0.312 local terms energy: -119.918998 where: bonds (distance) C4'-P energy: -18.062 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -36.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -368.438654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.438654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.438654 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -119.059 Base-Backbone interact. energy: -0.005 local terms energy: -113.438408 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -21.621 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -37.122 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -352.031730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.031730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.031730 (E_RNA) where: Base-Base interactions energy: -243.317 where: short stacking energy: -104.892 Base-Backbone interact. energy: -0.712 local terms energy: -108.001837 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -20.507 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -30.469 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: 6 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -316.047181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.047181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.047181 (E_RNA) where: Base-Base interactions energy: -212.738 where: short stacking energy: -97.611 Base-Backbone interact. energy: -0.108 local terms energy: -103.201052 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -19.446 flat angles C4'-P-C4' energy: -22.071 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -24.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -316.619163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.619163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.619163 (E_RNA) where: Base-Base interactions energy: -218.156 where: short stacking energy: -99.938 Base-Backbone interact. energy: 0.459 local terms energy: -98.921696 where: bonds (distance) C4'-P energy: -22.062 bonds (distance) P-C4' energy: -9.651 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -29.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -290.691008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.691008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.691008 (E_RNA) where: Base-Base interactions energy: -192.373 where: short stacking energy: -85.186 Base-Backbone interact. energy: -0.446 local terms energy: -97.871447 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -18.710 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -117.089322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.089322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.089322 (E_RNA) where: Base-Base interactions energy: -42.046 where: short stacking energy: -37.089 Base-Backbone interact. energy: -0.313 local terms energy: -74.730442 where: bonds (distance) C4'-P energy: -18.322 bonds (distance) P-C4' energy: -19.491 flat angles C4'-P-C4' energy: -17.485 flat angles P-C4'-P energy: -17.775 tors. eta vs tors. theta energy: -1.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -114.669572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.669572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.669572 (E_RNA) where: Base-Base interactions energy: -40.048 where: short stacking energy: -35.038 Base-Backbone interact. energy: 2.487 local terms energy: -77.109045 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -20.386 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -10.557 tors. eta vs tors. theta energy: -2.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -392.161646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.161646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.161646 (E_RNA) where: Base-Base interactions energy: -273.276 where: short stacking energy: -119.788 Base-Backbone interact. energy: -0.001 local terms energy: -118.884681 where: bonds (distance) C4'-P energy: -18.215 bonds (distance) P-C4' energy: -21.102 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -17.631 tors. eta vs tors. theta energy: -37.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -389.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.254672 (E_RNA) where: Base-Base interactions energy: -266.115 where: short stacking energy: -118.530 Base-Backbone interact. energy: 0.513 local terms energy: -123.652892 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.266 tors. eta vs tors. theta energy: -35.035 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: 10 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -378.810050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.810050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.810050 (E_RNA) where: Base-Base interactions energy: -257.358 where: short stacking energy: -118.420 Base-Backbone interact. energy: -0.609 local terms energy: -120.842648 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.098 flat angles C4'-P-C4' energy: -23.248 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -362.227858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.227858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.227858 (E_RNA) where: Base-Base interactions energy: -250.027 where: short stacking energy: -113.698 Base-Backbone interact. energy: -0.668 local terms energy: -111.532396 where: bonds (distance) C4'-P energy: -15.091 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -22.231 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -364.985509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.985509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.985509 (E_RNA) where: Base-Base interactions energy: -242.888 where: short stacking energy: -109.916 Base-Backbone interact. energy: 0.592 local terms energy: -122.688773 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -22.602 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -34.039 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: 6 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -315.339943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.339943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.339943 (E_RNA) where: Base-Base interactions energy: -210.081 where: short stacking energy: -87.006 Base-Backbone interact. energy: -0.357 local terms energy: -104.902396 where: bonds (distance) C4'-P energy: -22.616 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -15.094 tors. eta vs tors. theta energy: -23.829 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: 7, replica: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -300.625325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.625325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.625325 (E_RNA) where: Base-Base interactions energy: -193.581 where: short stacking energy: -89.735 Base-Backbone interact. energy: -0.225 local terms energy: -106.819090 where: bonds (distance) C4'-P energy: -23.137 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -297.915987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.915987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.915987 (E_RNA) where: Base-Base interactions energy: -196.008 where: short stacking energy: -88.168 Base-Backbone interact. energy: -0.068 local terms energy: -101.840310 where: bonds (distance) C4'-P energy: -22.264 bonds (distance) P-C4' energy: -22.449 flat angles C4'-P-C4' energy: -21.307 flat angles P-C4'-P energy: -13.927 tors. eta vs tors. theta energy: -21.894 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: 1 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -126.261936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.261936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.261936 (E_RNA) where: Base-Base interactions energy: -45.044 where: short stacking energy: -38.385 Base-Backbone interact. energy: -0.101 local terms energy: -81.116866 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -19.327 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -12.055 tors. eta vs tors. theta energy: -3.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -119.015864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.015864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.015864 (E_RNA) where: Base-Base interactions energy: -33.815 where: short stacking energy: -28.001 Base-Backbone interact. energy: -0.296 local terms energy: -84.905447 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -399.173415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.173415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.173415 (E_RNA) where: Base-Base interactions energy: -265.475 where: short stacking energy: -118.563 Base-Backbone interact. energy: -0.038 local terms energy: -133.661055 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -376.259300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.259300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.259300 (E_RNA) where: Base-Base interactions energy: -255.811 where: short stacking energy: -117.864 Base-Backbone interact. energy: -0.007 local terms energy: -120.441720 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -24.328 flat angles P-C4'-P energy: -14.852 tors. eta vs tors. theta energy: -35.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -373.608438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.608438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.608438 (E_RNA) where: Base-Base interactions energy: -260.516 where: short stacking energy: -112.449 Base-Backbone interact. energy: -1.184 local terms energy: -111.907990 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -22.099 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -11.013 tors. eta vs tors. theta energy: -30.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -368.032718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.032718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.032718 (E_RNA) where: Base-Base interactions energy: -259.719 where: short stacking energy: -115.557 Base-Backbone interact. energy: -0.116 local terms energy: -108.198154 where: bonds (distance) C4'-P energy: -15.713 bonds (distance) P-C4' energy: -22.367 flat angles C4'-P-C4' energy: -20.814 flat angles P-C4'-P energy: -15.331 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: 5, replica: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -366.982974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.982974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.982974 (E_RNA) where: Base-Base interactions energy: -245.156 where: short stacking energy: -113.181 Base-Backbone interact. energy: -0.008 local terms energy: -121.819093 where: bonds (distance) C4'-P energy: -19.480 bonds (distance) P-C4' energy: -19.913 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -20.438 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: 6, replica: 6 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -317.504760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.504760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.504760 (E_RNA) where: Base-Base interactions energy: -209.559 where: short stacking energy: -93.761 Base-Backbone interact. energy: 0.963 local terms energy: -108.909098 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -15.005 tors. eta vs tors. theta energy: -25.562 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: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -290.439168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.439168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.439168 (E_RNA) where: Base-Base interactions energy: -184.767 where: short stacking energy: -88.511 Base-Backbone interact. energy: -0.062 local terms energy: -105.610368 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -20.669 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -297.996640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.996640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.996640 (E_RNA) where: Base-Base interactions energy: -209.263 where: short stacking energy: -90.694 Base-Backbone interact. energy: -0.188 local terms energy: -88.545613 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -14.805 flat angles P-C4'-P energy: -11.411 tors. eta vs tors. theta energy: -20.778 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: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -124.358231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.358231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.358231 (E_RNA) where: Base-Base interactions energy: -49.929 where: short stacking energy: -38.819 Base-Backbone interact. energy: -1.707 local terms energy: -72.722455 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.439 flat angles C4'-P-C4' energy: -16.068 flat angles P-C4'-P energy: -8.774 tors. eta vs tors. theta energy: -5.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -110.505154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.505154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.505154 (E_RNA) where: Base-Base interactions energy: -51.358 where: short stacking energy: -36.179 Base-Backbone interact. energy: -0.212 local terms energy: -58.935190 where: bonds (distance) C4'-P energy: -16.314 bonds (distance) P-C4' energy: -13.543 flat angles C4'-P-C4' energy: -21.606 flat angles P-C4'-P energy: -2.562 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: 8 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -395.490745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.490745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.490745 (E_RNA) where: Base-Base interactions energy: -268.947 where: short stacking energy: -121.970 Base-Backbone interact. energy: 0.268 local terms energy: -126.811155 where: bonds (distance) C4'-P energy: -21.994 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -18.680 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: 2, replica: 10 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -377.249259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.249259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.249259 (E_RNA) where: Base-Base interactions energy: -252.744 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.001 local terms energy: -124.504769 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -381.479127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.479127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.479127 (E_RNA) where: Base-Base interactions energy: -266.147 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.296 local terms energy: -115.036531 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -15.668 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -16.534 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: 4, replica: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -374.797077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.797077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.797077 (E_RNA) where: Base-Base interactions energy: -247.201 where: short stacking energy: -118.303 Base-Backbone interact. energy: -0.062 local terms energy: -127.534071 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -36.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -374.259464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.259464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.259464 (E_RNA) where: Base-Base interactions energy: -253.813 where: short stacking energy: -110.621 Base-Backbone interact. energy: -0.015 local terms energy: -120.430877 where: bonds (distance) C4'-P energy: -24.871 bonds (distance) P-C4' energy: -19.367 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -14.034 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: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -316.751521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.751521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.751521 (E_RNA) where: Base-Base interactions energy: -204.025 where: short stacking energy: -93.378 Base-Backbone interact. energy: -0.141 local terms energy: -112.585471 where: bonds (distance) C4'-P energy: -21.464 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -21.083 flat angles P-C4'-P energy: -21.260 tors. eta vs tors. theta energy: -27.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -306.273195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.273195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.273195 (E_RNA) where: Base-Base interactions energy: -201.692 where: short stacking energy: -87.230 Base-Backbone interact. energy: -0.282 local terms energy: -104.299155 where: bonds (distance) C4'-P energy: -17.512 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -6.741 tors. eta vs tors. theta energy: -26.011 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: 8, replica: 3 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -289.387454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.387454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.387454 (E_RNA) where: Base-Base interactions energy: -197.806 where: short stacking energy: -86.443 Base-Backbone interact. energy: -0.195 local terms energy: -91.386411 where: bonds (distance) C4'-P energy: -16.397 bonds (distance) P-C4' energy: -17.735 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -17.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -120.578192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.578192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.578192 (E_RNA) where: Base-Base interactions energy: -56.536 where: short stacking energy: -41.701 Base-Backbone interact. energy: -1.289 local terms energy: -62.753031 where: bonds (distance) C4'-P energy: -20.356 bonds (distance) P-C4' energy: -13.871 flat angles C4'-P-C4' energy: -20.178 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: 0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -104.817685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.817685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.817685 (E_RNA) where: Base-Base interactions energy: -30.986 where: short stacking energy: -30.986 Base-Backbone interact. energy: -0.229 local terms energy: -73.602682 where: bonds (distance) C4'-P energy: -20.988 bonds (distance) P-C4' energy: -21.349 flat angles C4'-P-C4' energy: -17.186 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: 1.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -393.097213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.097213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.097213 (E_RNA) where: Base-Base interactions energy: -264.967 where: short stacking energy: -119.147 Base-Backbone interact. energy: -0.024 local terms energy: -128.106661 where: bonds (distance) C4'-P energy: -21.816 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -19.235 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -377.983536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.983536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.983536 (E_RNA) where: Base-Base interactions energy: -260.475 where: short stacking energy: -111.770 Base-Backbone interact. energy: -0.025 local terms energy: -117.483808 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.109 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -31.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -379.719181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.719181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719181 (E_RNA) where: Base-Base interactions energy: -254.074 where: short stacking energy: -116.005 Base-Backbone interact. energy: -0.241 local terms energy: -125.404185 where: bonds (distance) C4'-P energy: -23.182 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.421 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -33.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -379.168960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.168960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.168960 (E_RNA) where: Base-Base interactions energy: -257.433 where: short stacking energy: -113.077 Base-Backbone interact. energy: -0.107 local terms energy: -121.629574 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -22.224 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: -36.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -365.585362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.585362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.585362 (E_RNA) where: Base-Base interactions energy: -246.231 where: short stacking energy: -106.512 Base-Backbone interact. energy: -0.045 local terms energy: -119.309843 where: bonds (distance) C4'-P energy: -23.513 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -22.774 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -304.233425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.233425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.233425 (E_RNA) where: Base-Base interactions energy: -196.246 where: short stacking energy: -94.693 Base-Backbone interact. energy: -0.031 local terms energy: -107.956140 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -17.951 flat angles C4'-P-C4' energy: -25.348 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -28.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -294.579427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.579427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.579427 (E_RNA) where: Base-Base interactions energy: -198.673 where: short stacking energy: -85.579 Base-Backbone interact. energy: 0.865 local terms energy: -96.770692 where: bonds (distance) C4'-P energy: -19.630 bonds (distance) P-C4' energy: -17.444 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -12.852 tors. eta vs tors. theta energy: -23.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -295.409347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.409347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.409347 (E_RNA) where: Base-Base interactions energy: -201.656 where: short stacking energy: -91.558 Base-Backbone interact. energy: -0.145 local terms energy: -93.607649 where: bonds (distance) C4'-P energy: -15.019 bonds (distance) P-C4' energy: -11.373 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -26.503 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: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -115.916997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.916997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.916997 (E_RNA) where: Base-Base interactions energy: -39.082 where: short stacking energy: -37.069 Base-Backbone interact. energy: -0.315 local terms energy: -76.519211 where: bonds (distance) C4'-P energy: -19.706 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -16.577 flat angles P-C4'-P energy: -8.971 tors. eta vs tors. theta energy: -7.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -115.609841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.609841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.609841 (E_RNA) where: Base-Base interactions energy: -50.491 where: short stacking energy: -26.754 Base-Backbone interact. energy: -0.983 local terms energy: -64.135815 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -17.049 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: 4.435 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: 10 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -393.113972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.113972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.113972 (E_RNA) where: Base-Base interactions energy: -264.036 where: short stacking energy: -118.585 Base-Backbone interact. energy: -0.654 local terms energy: -128.423655 where: bonds (distance) C4'-P energy: -18.519 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -38.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -393.952194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.952194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.952194 (E_RNA) where: Base-Base interactions energy: -265.840 where: short stacking energy: -122.542 Base-Backbone interact. energy: -0.126 local terms energy: -127.985705 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -17.086 tors. eta vs tors. theta energy: -36.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -376.709461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.709461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.709461 (E_RNA) where: Base-Base interactions energy: -251.898 where: short stacking energy: -109.327 Base-Backbone interact. energy: -0.664 local terms energy: -124.146869 where: bonds (distance) C4'-P energy: -23.707 bonds (distance) P-C4' energy: -20.589 flat angles C4'-P-C4' energy: -23.057 flat angles P-C4'-P energy: -20.391 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: 4, replica: 9 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -372.668410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.668410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.668410 (E_RNA) where: Base-Base interactions energy: -257.328 where: short stacking energy: -116.936 Base-Backbone interact. energy: -0.747 local terms energy: -114.593452 where: bonds (distance) C4'-P energy: -19.564 bonds (distance) P-C4' energy: -21.033 flat angles C4'-P-C4' energy: -19.855 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -34.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -344.073470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.073470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.073470 (E_RNA) where: Base-Base interactions energy: -238.942 where: short stacking energy: -102.227 Base-Backbone interact. energy: -0.562 local terms energy: -104.569367 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -19.346 flat angles C4'-P-C4' energy: -20.980 flat angles P-C4'-P energy: -13.434 tors. eta vs tors. theta energy: -31.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -333.606044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.606044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.606044 (E_RNA) where: Base-Base interactions energy: -228.343 where: short stacking energy: -104.933 Base-Backbone interact. energy: -0.005 local terms energy: -105.257971 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -16.756 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -308.276591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.276591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.276591 (E_RNA) where: Base-Base interactions energy: -205.674 where: short stacking energy: -92.148 Base-Backbone interact. energy: -0.163 local terms energy: -102.439480 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -19.840 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -11.110 tors. eta vs tors. theta energy: -25.970 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: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -343.692777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.692777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.692777 (E_RNA) where: Base-Base interactions energy: -241.952 where: short stacking energy: -105.161 Base-Backbone interact. energy: -1.147 local terms energy: -100.593568 where: bonds (distance) C4'-P energy: -20.438 bonds (distance) P-C4' energy: -12.241 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.666 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: 9, replica: 1 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -112.433360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.433360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.433360 (E_RNA) where: Base-Base interactions energy: -42.434 where: short stacking energy: -29.704 Base-Backbone interact. energy: -0.050 local terms energy: -69.949554 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -11.413 flat angles C4'-P-C4' energy: -24.313 flat angles P-C4'-P energy: -12.113 tors. eta vs tors. theta energy: 1.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -97.428944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -97.428944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -97.428944 (E_RNA) where: Base-Base interactions energy: -26.197 where: short stacking energy: -26.197 Base-Backbone interact. energy: -0.277 local terms energy: -70.954438 where: bonds (distance) C4'-P energy: -19.235 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -15.195 flat angles P-C4'-P energy: -13.716 tors. eta vs tors. theta energy: 0.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -396.668590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.668590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.668590 (E_RNA) where: Base-Base interactions energy: -268.116 where: short stacking energy: -118.528 Base-Backbone interact. energy: -1.029 local terms energy: -127.522890 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -17.405 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: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -391.498158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.498158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.498158 (E_RNA) where: Base-Base interactions energy: -269.418 where: short stacking energy: -120.448 Base-Backbone interact. energy: -0.007 local terms energy: -122.074025 where: bonds (distance) C4'-P energy: -18.189 bonds (distance) P-C4' energy: -23.395 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -378.145754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.145754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.145754 (E_RNA) where: Base-Base interactions energy: -255.133 where: short stacking energy: -113.342 Base-Backbone interact. energy: -0.211 local terms energy: -122.802097 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -35.145 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: 9 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -374.153176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.153176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.153176 (E_RNA) where: Base-Base interactions energy: -253.207 where: short stacking energy: -112.010 Base-Backbone interact. energy: -0.195 local terms energy: -120.751430 where: bonds (distance) C4'-P energy: -19.615 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -24.479 flat angles P-C4'-P energy: -19.006 tors. eta vs tors. theta energy: -36.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -366.272737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.272737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.272737 (E_RNA) where: Base-Base interactions energy: -247.410 where: short stacking energy: -109.737 Base-Backbone interact. energy: -0.018 local terms energy: -118.844741 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -20.865 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -38.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -327.687313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.687313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.687313 (E_RNA) where: Base-Base interactions energy: -214.572 where: short stacking energy: -90.693 Base-Backbone interact. energy: -0.044 local terms energy: -113.071706 where: bonds (distance) C4'-P energy: -22.059 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -24.774 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -26.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -345.827177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.827177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.827177 (E_RNA) where: Base-Base interactions energy: -234.796 where: short stacking energy: -106.670 Base-Backbone interact. energy: -0.876 local terms energy: -110.154885 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -21.683 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -29.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -306.830378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.830378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.830378 (E_RNA) where: Base-Base interactions energy: -211.227 where: short stacking energy: -87.117 Base-Backbone interact. energy: -0.430 local terms energy: -95.173823 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -21.688 flat angles C4'-P-C4' energy: -13.926 flat angles P-C4'-P energy: -10.884 tors. eta vs tors. theta energy: -29.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -119.557577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.557577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.557577 (E_RNA) where: Base-Base interactions energy: -40.880 where: short stacking energy: -33.877 Base-Backbone interact. energy: 0.864 local terms energy: -79.540737 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -22.253 flat angles P-C4'-P energy: -14.802 tors. eta vs tors. theta energy: 2.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -108.720576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.720576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.720576 (E_RNA) where: Base-Base interactions energy: -42.987 where: short stacking energy: -42.246 Base-Backbone interact. energy: -0.358 local terms energy: -65.374770 where: bonds (distance) C4'-P energy: -14.173 bonds (distance) P-C4' energy: -20.806 flat angles C4'-P-C4' energy: -17.907 flat angles P-C4'-P energy: -8.040 tors. eta vs tors. theta energy: -4.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -392.340828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.340828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.340828 (E_RNA) where: Base-Base interactions energy: -269.672 where: short stacking energy: -117.422 Base-Backbone interact. energy: -0.002 local terms energy: -122.666589 where: bonds (distance) C4'-P energy: -17.622 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -388.217287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.217287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.217287 (E_RNA) where: Base-Base interactions energy: -260.975 where: short stacking energy: -116.081 Base-Backbone interact. energy: -0.777 local terms energy: -126.465309 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -372.191952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.191952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.191952 (E_RNA) where: Base-Base interactions energy: -247.325 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.014 local terms energy: -124.852405 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -34.426 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: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -370.301804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.301804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.301804 (E_RNA) where: Base-Base interactions energy: -258.535 where: short stacking energy: -114.399 Base-Backbone interact. energy: -0.003 local terms energy: -111.763526 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -16.517 flat angles C4'-P-C4' energy: -21.098 flat angles P-C4'-P energy: -16.412 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -362.263460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.263460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.263460 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -109.272 Base-Backbone interact. energy: -0.069 local terms energy: -120.021357 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -18.226 flat angles C4'-P-C4' energy: -26.149 flat angles P-C4'-P energy: -19.750 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: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -357.735316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.735316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.735316 (E_RNA) where: Base-Base interactions energy: -246.678 where: short stacking energy: -110.490 Base-Backbone interact. energy: -0.993 local terms energy: -110.063984 where: bonds (distance) C4'-P energy: -22.185 bonds (distance) P-C4' energy: -14.481 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -13.587 tors. eta vs tors. theta energy: -32.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -304.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.243582 (E_RNA) where: Base-Base interactions energy: -201.748 where: short stacking energy: -94.845 Base-Backbone interact. energy: -0.333 local terms energy: -102.162795 where: bonds (distance) C4'-P energy: -20.373 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -17.864 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -298.545297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.545297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.545297 (E_RNA) where: Base-Base interactions energy: -202.956 where: short stacking energy: -89.822 Base-Backbone interact. energy: -0.037 local terms energy: -95.552909 where: bonds (distance) C4'-P energy: -16.935 bonds (distance) P-C4' energy: -15.095 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -16.296 tors. eta vs tors. theta energy: -27.987 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: 5 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -115.050258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.050258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.050258 (E_RNA) where: Base-Base interactions energy: -39.864 where: short stacking energy: -29.779 Base-Backbone interact. energy: 0.054 local terms energy: -75.240238 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -24.320 flat angles C4'-P-C4' energy: -23.082 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -110.985085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.985085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.985085 (E_RNA) where: Base-Base interactions energy: -33.511 where: short stacking energy: -33.486 Base-Backbone interact. energy: -0.727 local terms energy: -76.746834 where: bonds (distance) C4'-P energy: -16.626 bonds (distance) P-C4' energy: -19.812 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -15.324 tors. eta vs tors. theta energy: -6.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -391.865704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.865704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.865704 (E_RNA) where: Base-Base interactions energy: -261.683 where: short stacking energy: -117.600 Base-Backbone interact. energy: -0.620 local terms energy: -129.562198 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -26.338 flat angles P-C4'-P energy: -16.291 tors. eta vs tors. theta energy: -39.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -385.449633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.449633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.449633 (E_RNA) where: Base-Base interactions energy: -265.066 where: short stacking energy: -122.447 Base-Backbone interact. energy: -0.065 local terms energy: -120.318081 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -22.479 flat angles C4'-P-C4' energy: -22.111 flat angles P-C4'-P energy: -15.106 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -377.616552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.616552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.616552 (E_RNA) where: Base-Base interactions energy: -255.922 where: short stacking energy: -112.358 Base-Backbone interact. energy: -0.972 local terms energy: -120.722080 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -21.459 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -32.780 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: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -362.567537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.567537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.567537 (E_RNA) where: Base-Base interactions energy: -241.299 where: short stacking energy: -114.764 Base-Backbone interact. energy: -0.006 local terms energy: -121.262400 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -25.804 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -30.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -369.513234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.513234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.513234 (E_RNA) where: Base-Base interactions energy: -251.968 where: short stacking energy: -109.682 Base-Backbone interact. energy: -0.445 local terms energy: -117.099855 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -20.689 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -32.814 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: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -354.849735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.849735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.849735 (E_RNA) where: Base-Base interactions energy: -248.037 where: short stacking energy: -99.195 Base-Backbone interact. energy: -0.303 local terms energy: -106.510369 where: bonds (distance) C4'-P energy: -12.914 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -32.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -314.438446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.438446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.438446 (E_RNA) where: Base-Base interactions energy: -213.647 where: short stacking energy: -97.259 Base-Backbone interact. energy: -0.027 local terms energy: -100.764113 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -18.749 flat angles C4'-P-C4' energy: -21.070 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -28.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -280.368539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.368539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.368539 (E_RNA) where: Base-Base interactions energy: -184.800 where: short stacking energy: -74.923 Base-Backbone interact. energy: -0.646 local terms energy: -94.921957 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -18.934 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -18.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -127.818542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.818542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.818542 (E_RNA) where: Base-Base interactions energy: -60.504 where: short stacking energy: -45.062 Base-Backbone interact. energy: 1.199 local terms energy: -68.513554 where: bonds (distance) C4'-P energy: -10.672 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -18.598 flat angles P-C4'-P energy: -13.512 tors. eta vs tors. theta energy: -6.846 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: 1 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -118.070068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.070068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.070068 (E_RNA) where: Base-Base interactions energy: -45.100 where: short stacking energy: -40.283 Base-Backbone interact. energy: 0.714 local terms energy: -73.684060 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -13.221 flat angles P-C4'-P energy: -11.878 tors. eta vs tors. theta energy: -6.208 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: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -397.119130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.119130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.119130 (E_RNA) where: Base-Base interactions energy: -267.612 where: short stacking energy: -120.291 Base-Backbone interact. energy: -2.503 local terms energy: -127.003510 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -387.349817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.349817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.349817 (E_RNA) where: Base-Base interactions energy: -266.363 where: short stacking energy: -121.038 Base-Backbone interact. energy: -0.676 local terms energy: -120.310133 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -18.051 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -37.628 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -379.279779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.279779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.279779 (E_RNA) where: Base-Base interactions energy: -262.974 where: short stacking energy: -111.121 Base-Backbone interact. energy: -0.684 local terms energy: -115.621960 where: bonds (distance) C4'-P energy: -12.228 bonds (distance) P-C4' energy: -20.904 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -363.301246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.301246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.301246 (E_RNA) where: Base-Base interactions energy: -242.408 where: short stacking energy: -109.465 Base-Backbone interact. energy: -0.593 local terms energy: -120.300209 where: bonds (distance) C4'-P energy: -24.802 bonds (distance) P-C4' energy: -21.055 flat angles C4'-P-C4' energy: -23.510 flat angles P-C4'-P energy: -16.543 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: 5, replica: 6 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -357.764761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.764761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.764761 (E_RNA) where: Base-Base interactions energy: -247.541 where: short stacking energy: -109.697 Base-Backbone interact. energy: -0.329 local terms energy: -109.894933 where: bonds (distance) C4'-P energy: -18.268 bonds (distance) P-C4' energy: -20.496 flat angles C4'-P-C4' energy: -24.507 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -31.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -348.874251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.874251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.874251 (E_RNA) where: Base-Base interactions energy: -228.731 where: short stacking energy: -105.121 Base-Backbone interact. energy: -0.003 local terms energy: -120.140053 where: bonds (distance) C4'-P energy: -21.191 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -25.649 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -33.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -298.242540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.242540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.242540 (E_RNA) where: Base-Base interactions energy: -193.363 where: short stacking energy: -90.849 Base-Backbone interact. energy: -0.304 local terms energy: -104.575998 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -19.447 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -24.558 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: 8, replica: 3 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -289.107052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.107052 (E_RNA) where: Base-Base interactions energy: -183.349 where: short stacking energy: -90.064 Base-Backbone interact. energy: -0.226 local terms energy: -105.531574 where: bonds (distance) C4'-P energy: -18.058 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -24.005 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -24.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -110.014653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.014653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.014653 (E_RNA) where: Base-Base interactions energy: -46.753 where: short stacking energy: -39.916 Base-Backbone interact. energy: -0.403 local terms energy: -62.859598 where: bonds (distance) C4'-P energy: -15.755 bonds (distance) P-C4' energy: -13.394 flat angles C4'-P-C4' energy: -19.737 flat angles P-C4'-P energy: -11.257 tors. eta vs tors. theta energy: -2.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -105.840136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.840136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.840136 (E_RNA) where: Base-Base interactions energy: -39.109 where: short stacking energy: -32.042 Base-Backbone interact. energy: -0.520 local terms energy: -66.211275 where: bonds (distance) C4'-P energy: -18.923 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -10.970 tors. eta vs tors. theta energy: 2.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -387.874935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.874935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.874935 (E_RNA) where: Base-Base interactions energy: -262.619 where: short stacking energy: -107.836 Base-Backbone interact. energy: -0.843 local terms energy: -124.412783 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.173 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -15.811 tors. eta vs tors. theta energy: -35.184 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: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -386.385216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.385216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.385216 (E_RNA) where: Base-Base interactions energy: -265.008 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.441 local terms energy: -120.936373 where: bonds (distance) C4'-P energy: -15.776 bonds (distance) P-C4' energy: -20.515 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -38.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -370.448498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.448498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.448498 (E_RNA) where: Base-Base interactions energy: -247.886 where: short stacking energy: -115.783 Base-Backbone interact. energy: -0.008 local terms energy: -122.553964 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -24.843 flat angles P-C4'-P energy: -15.337 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -365.056393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.056393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.056393 (E_RNA) where: Base-Base interactions energy: -258.989 where: short stacking energy: -119.695 Base-Backbone interact. energy: -0.316 local terms energy: -105.751038 where: bonds (distance) C4'-P energy: -15.385 bonds (distance) P-C4' energy: -17.866 flat angles C4'-P-C4' energy: -21.822 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -33.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -359.908739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.908739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.908739 (E_RNA) where: Base-Base interactions energy: -246.812 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.101 local terms energy: -112.996423 where: bonds (distance) C4'-P energy: -16.759 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -18.447 tors. eta vs tors. theta energy: -32.017 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: 6, replica: 6 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -352.857367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.857367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.857367 (E_RNA) where: Base-Base interactions energy: -244.500 where: short stacking energy: -101.260 Base-Backbone interact. energy: -0.669 local terms energy: -107.688149 where: bonds (distance) C4'-P energy: -23.633 bonds (distance) P-C4' energy: -15.397 flat angles C4'-P-C4' energy: -22.883 flat angles P-C4'-P energy: -17.751 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: 3 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -274.595517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.595517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.595517 (E_RNA) where: Base-Base interactions energy: -185.704 where: short stacking energy: -66.696 Base-Backbone interact. energy: -0.501 local terms energy: -88.390189 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -21.885 flat angles P-C4'-P energy: -10.407 tors. eta vs tors. theta energy: -9.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -298.597690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.597690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.597690 (E_RNA) where: Base-Base interactions energy: -203.217 where: short stacking energy: -90.804 Base-Backbone interact. energy: -0.061 local terms energy: -95.319444 where: bonds (distance) C4'-P energy: -15.031 bonds (distance) P-C4' energy: -14.356 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -12.701 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -114.202178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.202178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.202178 (E_RNA) where: Base-Base interactions energy: -46.493 where: short stacking energy: -39.779 Base-Backbone interact. energy: -0.424 local terms energy: -67.284374 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -20.899 flat angles C4'-P-C4' energy: -16.309 flat angles P-C4'-P energy: -5.670 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: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -124.055324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.055324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.055324 (E_RNA) where: Base-Base interactions energy: -49.674 where: short stacking energy: -37.144 Base-Backbone interact. energy: -0.146 local terms energy: -74.236060 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -18.695 flat angles C4'-P-C4' energy: -15.103 flat angles P-C4'-P energy: -10.889 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -396.041718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.041718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.041718 (E_RNA) where: Base-Base interactions energy: -272.348 where: short stacking energy: -121.256 Base-Backbone interact. energy: -0.007 local terms energy: -123.686301 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -18.885 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -381.985485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.985485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.985485 (E_RNA) where: Base-Base interactions energy: -263.577 where: short stacking energy: -116.004 Base-Backbone interact. energy: -0.190 local terms energy: -118.219100 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -35.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -379.433397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.433397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.433397 (E_RNA) where: Base-Base interactions energy: -258.968 where: short stacking energy: -109.352 Base-Backbone interact. energy: -0.002 local terms energy: -120.463431 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.483 tors. eta vs tors. theta energy: -35.147 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -377.538306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.538306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.538306 (E_RNA) where: Base-Base interactions energy: -260.192 where: short stacking energy: -116.838 Base-Backbone interact. energy: -0.354 local terms energy: -116.991491 where: bonds (distance) C4'-P energy: -19.071 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -37.158 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: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -340.756438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.756438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.756438 (E_RNA) where: Base-Base interactions energy: -227.511 where: short stacking energy: -103.324 Base-Backbone interact. energy: -0.026 local terms energy: -113.219244 where: bonds (distance) C4'-P energy: -19.737 bonds (distance) P-C4' energy: -21.951 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -29.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -356.828294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.828294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.828294 (E_RNA) where: Base-Base interactions energy: -251.671 where: short stacking energy: -114.241 Base-Backbone interact. energy: -0.037 local terms energy: -105.120959 where: bonds (distance) C4'-P energy: -13.633 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -14.736 tors. eta vs tors. theta energy: -31.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -297.097975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.097975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.097975 (E_RNA) where: Base-Base interactions energy: -198.237 where: short stacking energy: -86.191 Base-Backbone interact. energy: -0.938 local terms energy: -97.923091 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -18.047 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -278.101694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.101694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.101694 (E_RNA) where: Base-Base interactions energy: -185.801 where: short stacking energy: -83.698 Base-Backbone interact. energy: -0.404 local terms energy: -91.896601 where: bonds (distance) C4'-P energy: -12.320 bonds (distance) P-C4' energy: -20.086 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -16.527 tors. eta vs tors. theta energy: -21.565 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: 1 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -113.756397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.756397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.756397 (E_RNA) where: Base-Base interactions energy: -41.188 where: short stacking energy: -41.188 Base-Backbone interact. energy: 0.793 local terms energy: -73.360693 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -13.761 flat angles P-C4'-P energy: -10.859 tors. eta vs tors. theta energy: -6.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -107.554542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.554542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.554542 (E_RNA) where: Base-Base interactions energy: -36.896 where: short stacking energy: -36.896 Base-Backbone interact. energy: -0.161 local terms energy: -70.496745 where: bonds (distance) C4'-P energy: -17.339 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -16.796 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -1.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -392.995293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.995293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.995293 (E_RNA) where: Base-Base interactions energy: -267.085 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.036 local terms energy: -125.874880 where: bonds (distance) C4'-P energy: -19.097 bonds (distance) P-C4' energy: -23.674 flat angles C4'-P-C4' energy: -27.558 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -387.308245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.308245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.308245 (E_RNA) where: Base-Base interactions energy: -262.088 where: short stacking energy: -121.998 Base-Backbone interact. energy: -0.698 local terms energy: -124.522206 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -21.346 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -16.746 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -370.354900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.354900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.354900 (E_RNA) where: Base-Base interactions energy: -250.548 where: short stacking energy: -113.770 Base-Backbone interact. energy: -0.176 local terms energy: -119.630244 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -20.322 tors. eta vs tors. theta energy: -33.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -378.414527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.414527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.414527 (E_RNA) where: Base-Base interactions energy: -264.203 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.327 local terms energy: -113.884779 where: bonds (distance) C4'-P energy: -20.835 bonds (distance) P-C4' energy: -20.751 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.773 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -368.865451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.865451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.865451 (E_RNA) where: Base-Base interactions energy: -252.633 where: short stacking energy: -112.341 Base-Backbone interact. energy: -0.003 local terms energy: -116.229790 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -34.109 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: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -333.360661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.360661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.360661 (E_RNA) where: Base-Base interactions energy: -222.502 where: short stacking energy: -91.368 Base-Backbone interact. energy: -0.783 local terms energy: -110.075495 where: bonds (distance) C4'-P energy: -21.332 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -22.541 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -26.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -302.363032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.363032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.363032 (E_RNA) where: Base-Base interactions energy: -202.378 where: short stacking energy: -92.576 Base-Backbone interact. energy: -0.058 local terms energy: -99.927251 where: bonds (distance) C4'-P energy: -16.638 bonds (distance) P-C4' energy: -18.860 flat angles C4'-P-C4' energy: -24.072 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -26.507 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: 8, replica: 2 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -275.018240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.018240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.018240 (E_RNA) where: Base-Base interactions energy: -189.847 where: short stacking energy: -76.094 Base-Backbone interact. energy: -0.296 local terms energy: -84.876004 where: bonds (distance) C4'-P energy: -14.516 bonds (distance) P-C4' energy: -18.536 flat angles C4'-P-C4' energy: -21.607 flat angles P-C4'-P energy: -15.403 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: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -115.034833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.034833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.034833 (E_RNA) where: Base-Base interactions energy: -44.563 where: short stacking energy: -37.695 Base-Backbone interact. energy: 0.075 local terms energy: -70.546824 where: bonds (distance) C4'-P energy: -18.889 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -15.938 flat angles P-C4'-P energy: -13.057 tors. eta vs tors. theta energy: -0.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -118.775806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.775806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.775806 (E_RNA) where: Base-Base interactions energy: -44.861 where: short stacking energy: -44.861 Base-Backbone interact. energy: -0.413 local terms energy: -73.501878 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -16.868 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -13.166 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: 10 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -393.684022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.684022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.684022 (E_RNA) where: Base-Base interactions energy: -268.234 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.007 local terms energy: -125.442566 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -14.671 tors. eta vs tors. theta energy: -37.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -379.884875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.884875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.884875 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.002 local terms energy: -121.247591 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -17.826 flat angles C4'-P-C4' energy: -24.721 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -35.601 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: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -372.526703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.526703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.526703 (E_RNA) where: Base-Base interactions energy: -248.632 where: short stacking energy: -107.190 Base-Backbone interact. energy: -0.145 local terms energy: -123.749576 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -26.483 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -32.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -378.390053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.390053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.390053 (E_RNA) where: Base-Base interactions energy: -257.049 where: short stacking energy: -114.100 Base-Backbone interact. energy: -0.255 local terms energy: -121.086341 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -35.512 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: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -350.179106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.179106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.179106 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -107.056 Base-Backbone interact. energy: -0.942 local terms energy: -117.377464 where: bonds (distance) C4'-P energy: -20.933 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -23.905 flat angles P-C4'-P energy: -19.168 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: 6, replica: 3 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -345.456220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.456220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.456220 (E_RNA) where: Base-Base interactions energy: -227.722 where: short stacking energy: -102.913 Base-Backbone interact. energy: -0.022 local terms energy: -117.712378 where: bonds (distance) C4'-P energy: -18.524 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -24.236 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -296.365587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.365587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.365587 (E_RNA) where: Base-Base interactions energy: -187.641 where: short stacking energy: -82.075 Base-Backbone interact. energy: -0.253 local terms energy: -108.472097 where: bonds (distance) C4'-P energy: -21.166 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -24.353 flat angles P-C4'-P energy: -13.330 tors. eta vs tors. theta energy: -23.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -289.377402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.377402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.377402 (E_RNA) where: Base-Base interactions energy: -199.162 where: short stacking energy: -94.764 Base-Backbone interact. energy: 0.585 local terms energy: -90.799921 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -17.481 flat angles C4'-P-C4' energy: -20.330 flat angles P-C4'-P energy: -11.959 tors. eta vs tors. theta energy: -22.720 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: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -115.233342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.233342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.233342 (E_RNA) where: Base-Base interactions energy: -39.362 where: short stacking energy: -39.338 Base-Backbone interact. energy: -0.205 local terms energy: -75.666706 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -12.215 flat angles P-C4'-P energy: -12.218 tors. eta vs tors. theta energy: -6.940 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: 10, replica: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -116.519219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.519219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.519219 (E_RNA) where: Base-Base interactions energy: -49.519 where: short stacking energy: -35.695 Base-Backbone interact. energy: -0.269 local terms energy: -66.731280 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -19.416 flat angles P-C4'-P energy: -9.025 tors. eta vs tors. theta energy: -2.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -395.998823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.998823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.998823 (E_RNA) where: Base-Base interactions energy: -268.407 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.042 local terms energy: -127.549640 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -26.415 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -36.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -389.120896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.120896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.120896 (E_RNA) where: Base-Base interactions energy: -257.311 where: short stacking energy: -119.941 Base-Backbone interact. energy: -0.005 local terms energy: -131.805375 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -21.949 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -382.458540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.458540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.458540 (E_RNA) where: Base-Base interactions energy: -256.694 where: short stacking energy: -116.684 Base-Backbone interact. energy: -0.078 local terms energy: -125.686129 where: bonds (distance) C4'-P energy: -22.913 bonds (distance) P-C4' energy: -25.104 flat angles C4'-P-C4' energy: -23.831 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -33.506 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: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -373.324669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.324669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.324669 (E_RNA) where: Base-Base interactions energy: -256.135 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.341 local terms energy: -116.849004 where: bonds (distance) C4'-P energy: -17.946 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -21.878 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -34.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -351.086804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.086804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.086804 (E_RNA) where: Base-Base interactions energy: -246.506 where: short stacking energy: -107.797 Base-Backbone interact. energy: -0.032 local terms energy: -104.548985 where: bonds (distance) C4'-P energy: -16.763 bonds (distance) P-C4' energy: -16.175 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -15.533 tors. eta vs tors. theta energy: -31.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -361.834700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.834700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.834700 (E_RNA) where: Base-Base interactions energy: -242.391 where: short stacking energy: -111.415 Base-Backbone interact. energy: -0.079 local terms energy: -119.365477 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -17.222 tors. eta vs tors. theta energy: -34.351 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: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -320.244550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.244550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.244550 (E_RNA) where: Base-Base interactions energy: -215.249 where: short stacking energy: -97.521 Base-Backbone interact. energy: -0.849 local terms energy: -104.147148 where: bonds (distance) C4'-P energy: -20.192 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -23.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -275.117323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.117323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.117323 (E_RNA) where: Base-Base interactions energy: -178.072 where: short stacking energy: -80.667 Base-Backbone interact. energy: -0.221 local terms energy: -96.824480 where: bonds (distance) C4'-P energy: -19.591 bonds (distance) P-C4' energy: -18.005 flat angles C4'-P-C4' energy: -22.257 flat angles P-C4'-P energy: -14.953 tors. eta vs tors. theta energy: -22.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -118.543473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.543473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.543473 (E_RNA) where: Base-Base interactions energy: -51.401 where: short stacking energy: -30.868 Base-Backbone interact. energy: 0.775 local terms energy: -67.918262 where: bonds (distance) C4'-P energy: -14.423 bonds (distance) P-C4' energy: -21.421 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -6.673 tors. eta vs tors. theta energy: -5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -102.071610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.071610 (E_RNA) where: Base-Base interactions energy: -27.019 where: short stacking energy: -24.629 Base-Backbone interact. energy: 0.608 local terms energy: -75.659798 where: bonds (distance) C4'-P energy: -23.580 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -10.995 tors. eta vs tors. theta energy: 2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -392.108521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.108521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.108521 (E_RNA) where: Base-Base interactions energy: -265.761 where: short stacking energy: -111.454 Base-Backbone interact. energy: 1.185 local terms energy: -127.532851 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -33.385 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: 10 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -390.359124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.359124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.359124 (E_RNA) where: Base-Base interactions energy: -260.977 where: short stacking energy: -116.738 Base-Backbone interact. energy: 0.864 local terms energy: -130.246246 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -37.993 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: 397 Temperature: 1.000000 Total energy: -369.400890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.400890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.400890 (E_RNA) where: Base-Base interactions energy: -251.331 where: short stacking energy: -108.160 Base-Backbone interact. energy: -0.050 local terms energy: -118.020070 where: bonds (distance) C4'-P energy: -20.186 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -22.481 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -35.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -368.172134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.172134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.172134 (E_RNA) where: Base-Base interactions energy: -242.778 where: short stacking energy: -108.679 Base-Backbone interact. energy: -0.091 local terms energy: -125.303054 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -25.435 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -14.926 tors. eta vs tors. theta energy: -36.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -356.789158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.789158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.789158 (E_RNA) where: Base-Base interactions energy: -244.136 where: short stacking energy: -105.798 Base-Backbone interact. energy: -0.196 local terms energy: -112.456683 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -17.590 tors. eta vs tors. theta energy: -28.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -338.037218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.037218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.037218 (E_RNA) where: Base-Base interactions energy: -237.063 where: short stacking energy: -95.261 Base-Backbone interact. energy: 0.691 local terms energy: -101.665083 where: bonds (distance) C4'-P energy: -12.369 bonds (distance) P-C4' energy: -18.219 flat angles C4'-P-C4' energy: -25.114 flat angles P-C4'-P energy: -10.847 tors. eta vs tors. theta energy: -35.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -327.269193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.269193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.269193 (E_RNA) where: Base-Base interactions energy: -216.100 where: short stacking energy: -96.899 Base-Backbone interact. energy: -0.118 local terms energy: -111.050811 where: bonds (distance) C4'-P energy: -22.090 bonds (distance) P-C4' energy: -19.198 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -279.020426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.020426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.020426 (E_RNA) where: Base-Base interactions energy: -197.888 where: short stacking energy: -80.007 Base-Backbone interact. energy: -1.124 local terms energy: -80.008191 where: bonds (distance) C4'-P energy: -16.120 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -19.470 flat angles P-C4'-P energy: -6.696 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -128.532569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -128.532569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -128.532569 (E_RNA) where: Base-Base interactions energy: -56.894 where: short stacking energy: -37.102 Base-Backbone interact. energy: -0.897 local terms energy: -70.741104 where: bonds (distance) C4'-P energy: -16.058 bonds (distance) P-C4' energy: -16.829 flat angles C4'-P-C4' energy: -20.337 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -2.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -110.974451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.974451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.974451 (E_RNA) where: Base-Base interactions energy: -34.112 where: short stacking energy: -27.925 Base-Backbone interact. energy: -0.831 local terms energy: -76.030861 where: bonds (distance) C4'-P energy: -21.805 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -20.037 flat angles P-C4'-P energy: -11.807 tors. eta vs tors. theta energy: -2.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -397.872500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.872500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.872500 (E_RNA) where: Base-Base interactions energy: -263.995 where: short stacking energy: -125.590 Base-Backbone interact. energy: -0.025 local terms energy: -133.853159 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -384.478220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.478220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.478220 (E_RNA) where: Base-Base interactions energy: -265.893 where: short stacking energy: -121.447 Base-Backbone interact. energy: -0.003 local terms energy: -118.581974 where: bonds (distance) C4'-P energy: -24.623 bonds (distance) P-C4' energy: -15.412 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -35.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -389.770909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.770909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.770909 (E_RNA) where: Base-Base interactions energy: -259.916 where: short stacking energy: -123.456 Base-Backbone interact. energy: -0.001 local terms energy: -129.854413 where: bonds (distance) C4'-P energy: -19.802 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -39.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -368.069778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.069778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.069778 (E_RNA) where: Base-Base interactions energy: -256.569 where: short stacking energy: -114.531 Base-Backbone interact. energy: 1.605 local terms energy: -113.106155 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -14.665 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -361.049083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.049083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.049083 (E_RNA) where: Base-Base interactions energy: -243.024 where: short stacking energy: -106.133 Base-Backbone interact. energy: -0.155 local terms energy: -117.870752 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -15.307 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: 6 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -345.481522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.481522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.481522 (E_RNA) where: Base-Base interactions energy: -239.270 where: short stacking energy: -106.724 Base-Backbone interact. energy: -0.134 local terms energy: -106.077929 where: bonds (distance) C4'-P energy: -20.263 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -23.795 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -27.854 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: 7, replica: 4 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -302.140024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.140024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.140024 (E_RNA) where: Base-Base interactions energy: -198.890 where: short stacking energy: -77.575 Base-Backbone interact. energy: 3.660 local terms energy: -106.910190 where: bonds (distance) C4'-P energy: -22.098 bonds (distance) P-C4' energy: -20.733 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -20.799 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: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -322.086125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.086125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.086125 (E_RNA) where: Base-Base interactions energy: -208.923 where: short stacking energy: -90.463 Base-Backbone interact. energy: -0.215 local terms energy: -112.947362 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -20.060 flat angles P-C4'-P energy: -19.775 tors. eta vs tors. theta energy: -26.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -111.380843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.380843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.380843 (E_RNA) where: Base-Base interactions energy: -35.418 where: short stacking energy: -23.364 Base-Backbone interact. energy: -0.118 local terms energy: -75.844639 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.511 flat angles C4'-P-C4' energy: -14.374 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -5.505 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: 5 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -105.122906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.122906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.122906 (E_RNA) where: Base-Base interactions energy: -44.335 where: short stacking energy: -30.520 Base-Backbone interact. energy: -0.428 local terms energy: -60.359742 where: bonds (distance) C4'-P energy: -18.820 bonds (distance) P-C4' energy: -20.443 flat angles C4'-P-C4' energy: -16.633 flat angles P-C4'-P energy: -6.047 tors. eta vs tors. theta energy: 1.583 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: 1, replica: 10 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -385.742715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.742715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.742715 (E_RNA) where: Base-Base interactions energy: -262.130 where: short stacking energy: -110.416 Base-Backbone interact. energy: -0.141 local terms energy: -123.471371 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -25.820 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -33.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -373.116902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.116902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.116902 (E_RNA) where: Base-Base interactions energy: -254.676 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.059 local terms energy: -118.381277 where: bonds (distance) C4'-P energy: -18.164 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -25.493 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -375.248167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.248167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.248167 (E_RNA) where: Base-Base interactions energy: -256.886 where: short stacking energy: -112.540 Base-Backbone interact. energy: -0.812 local terms energy: -117.549593 where: bonds (distance) C4'-P energy: -19.007 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -14.154 tors. eta vs tors. theta energy: -35.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -370.174859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.174859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.174859 (E_RNA) where: Base-Base interactions energy: -247.956 where: short stacking energy: -106.505 Base-Backbone interact. energy: -0.599 local terms energy: -121.618920 where: bonds (distance) C4'-P energy: -21.407 bonds (distance) P-C4' energy: -24.504 flat angles C4'-P-C4' energy: -25.057 flat angles P-C4'-P energy: -17.465 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -377.359828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.359828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.359828 (E_RNA) where: Base-Base interactions energy: -253.786 where: short stacking energy: -106.351 Base-Backbone interact. energy: -0.629 local terms energy: -122.944623 where: bonds (distance) C4'-P energy: -22.794 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -16.240 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -349.122001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.122001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.122001 (E_RNA) where: Base-Base interactions energy: -233.923 where: short stacking energy: -105.194 Base-Backbone interact. energy: -0.104 local terms energy: -115.095489 where: bonds (distance) C4'-P energy: -15.889 bonds (distance) P-C4' energy: -22.729 flat angles C4'-P-C4' energy: -27.514 flat angles P-C4'-P energy: -18.068 tors. eta vs tors. theta energy: -30.897 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: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -255.755036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.755036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.755036 (E_RNA) where: Base-Base interactions energy: -155.098 where: short stacking energy: -65.863 Base-Backbone interact. energy: -1.243 local terms energy: -99.413725 where: bonds (distance) C4'-P energy: -22.979 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -19.229 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -18.045 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: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -290.284563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.284563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.284563 (E_RNA) where: Base-Base interactions energy: -175.505 where: short stacking energy: -88.948 Base-Backbone interact. energy: -0.796 local terms energy: -113.984094 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -24.660 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -25.570 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -111.182047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.182047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.182047 (E_RNA) where: Base-Base interactions energy: -36.079 where: short stacking energy: -34.238 Base-Backbone interact. energy: -0.455 local terms energy: -74.648500 where: bonds (distance) C4'-P energy: -14.319 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -19.359 flat angles P-C4'-P energy: -12.925 tors. eta vs tors. theta energy: -4.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -102.783778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.783778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.783778 (E_RNA) where: Base-Base interactions energy: -35.424 where: short stacking energy: -27.531 Base-Backbone interact. energy: -0.958 local terms energy: -66.402301 where: bonds (distance) C4'-P energy: -11.177 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -9.181 tors. eta vs tors. theta energy: -2.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -388.574084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.574084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.574084 (E_RNA) where: Base-Base interactions energy: -263.198 where: short stacking energy: -122.074 Base-Backbone interact. energy: -0.049 local terms energy: -125.327047 where: bonds (distance) C4'-P energy: -21.670 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -19.888 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -379.620679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.620679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.620679 (E_RNA) where: Base-Base interactions energy: -262.711 where: short stacking energy: -125.042 Base-Backbone interact. energy: -1.538 local terms energy: -115.371279 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -21.060 flat angles C4'-P-C4' energy: -24.270 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -383.106897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.106897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.106897 (E_RNA) where: Base-Base interactions energy: -256.186 where: short stacking energy: -118.707 Base-Backbone interact. energy: -0.007 local terms energy: -126.914457 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -25.922 flat angles P-C4'-P energy: -16.838 tors. eta vs tors. theta energy: -36.497 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: 8 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -364.568456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.568456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.568456 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -110.824 Base-Backbone interact. energy: -0.307 local terms energy: -117.158079 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -16.591 tors. eta vs tors. theta energy: -31.582 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: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -367.740040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.740040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.740040 (E_RNA) where: Base-Base interactions energy: -248.525 where: short stacking energy: -112.700 Base-Backbone interact. energy: -0.007 local terms energy: -119.207885 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -354.016787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.016787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.016787 (E_RNA) where: Base-Base interactions energy: -236.032 where: short stacking energy: -104.170 Base-Backbone interact. energy: 0.996 local terms energy: -118.980123 where: bonds (distance) C4'-P energy: -15.361 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -30.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -298.557621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.557621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.557621 (E_RNA) where: Base-Base interactions energy: -193.440 where: short stacking energy: -85.465 Base-Backbone interact. energy: -0.274 local terms energy: -104.843601 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -22.307 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: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -222.336016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.336016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.336016 (E_RNA) where: Base-Base interactions energy: -138.170 where: short stacking energy: -58.528 Base-Backbone interact. energy: -0.183 local terms energy: -83.982333 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -16.917 flat angles C4'-P-C4' energy: -20.249 flat angles P-C4'-P energy: -12.562 tors. eta vs tors. theta energy: -14.840 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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -111.596710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.596710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.596710 (E_RNA) where: Base-Base interactions energy: -29.179 where: short stacking energy: -26.185 Base-Backbone interact. energy: -0.105 local terms energy: -82.311928 where: bonds (distance) C4'-P energy: -21.038 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -15.820 tors. eta vs tors. theta energy: -0.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -109.882346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.882346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.882346 (E_RNA) where: Base-Base interactions energy: -36.169 where: short stacking energy: -26.930 Base-Backbone interact. energy: -0.048 local terms energy: -73.665562 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -18.776 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -9.786 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: 10 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -393.229052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.229052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.229052 (E_RNA) where: Base-Base interactions energy: -261.304 where: short stacking energy: -122.371 Base-Backbone interact. energy: -0.414 local terms energy: -131.510800 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -21.412 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: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -390.209043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.209043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.209043 (E_RNA) where: Base-Base interactions energy: -259.849 where: short stacking energy: -116.179 Base-Backbone interact. energy: -0.248 local terms energy: -130.111785 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -36.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -379.618293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.618293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.618293 (E_RNA) where: Base-Base interactions energy: -263.587 where: short stacking energy: -114.864 Base-Backbone interact. energy: -0.125 local terms energy: -115.906888 where: bonds (distance) C4'-P energy: -12.103 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -23.142 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -34.986 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: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -372.549936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.549936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.549936 (E_RNA) where: Base-Base interactions energy: -252.511 where: short stacking energy: -117.987 Base-Backbone interact. energy: -0.241 local terms energy: -119.797621 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -19.449 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -36.679 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: 8 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -359.574301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.574301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.574301 (E_RNA) where: Base-Base interactions energy: -243.378 where: short stacking energy: -114.606 Base-Backbone interact. energy: -0.982 local terms energy: -115.214291 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -9.618 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: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -359.466636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.466636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.466636 (E_RNA) where: Base-Base interactions energy: -235.714 where: short stacking energy: -102.454 Base-Backbone interact. energy: -0.010 local terms energy: -123.742179 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -22.620 flat angles P-C4'-P energy: -17.662 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: 7, replica: 2 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -298.537444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.537444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.537444 (E_RNA) where: Base-Base interactions energy: -193.626 where: short stacking energy: -89.333 Base-Backbone interact. energy: -0.127 local terms energy: -104.783665 where: bonds (distance) C4'-P energy: -19.859 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -16.961 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -28.784 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: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -212.206484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.206484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.206484 (E_RNA) where: Base-Base interactions energy: -135.824 where: short stacking energy: -60.391 Base-Backbone interact. energy: -0.030 local terms energy: -76.352308 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -15.988 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -8.441 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -110.193479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.193479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.193479 (E_RNA) where: Base-Base interactions energy: -34.435 where: short stacking energy: -26.610 Base-Backbone interact. energy: -1.049 local terms energy: -74.709001 where: bonds (distance) C4'-P energy: -19.721 bonds (distance) P-C4' energy: -24.680 flat angles C4'-P-C4' energy: -16.078 flat angles P-C4'-P energy: -11.339 tors. eta vs tors. theta energy: -2.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -105.047127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.047127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.047127 (E_RNA) where: Base-Base interactions energy: -39.764 where: short stacking energy: -37.947 Base-Backbone interact. energy: -0.394 local terms energy: -64.888697 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -12.730 flat angles P-C4'-P energy: -8.220 tors. eta vs tors. theta energy: -0.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -392.633220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.633220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.633220 (E_RNA) where: Base-Base interactions energy: -268.844 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.196 local terms energy: -123.593722 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -387.407782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.407782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.407782 (E_RNA) where: Base-Base interactions energy: -265.106 where: short stacking energy: -109.920 Base-Backbone interact. energy: -0.345 local terms energy: -121.956777 where: bonds (distance) C4'-P energy: -22.491 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -26.535 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -381.163981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163981 (E_RNA) where: Base-Base interactions energy: -262.528 where: short stacking energy: -116.473 Base-Backbone interact. energy: -0.438 local terms energy: -118.197633 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -19.132 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -17.826 tors. eta vs tors. theta energy: -34.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -363.851757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.851757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.851757 (E_RNA) where: Base-Base interactions energy: -255.617 where: short stacking energy: -116.630 Base-Backbone interact. energy: -0.136 local terms energy: -108.099526 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -13.944 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -12.087 tors. eta vs tors. theta energy: -34.992 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: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -349.947372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.947372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.947372 (E_RNA) where: Base-Base interactions energy: -236.073 where: short stacking energy: -103.632 Base-Backbone interact. energy: -0.018 local terms energy: -113.855606 where: bonds (distance) C4'-P energy: -23.651 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -31.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -349.321539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.321539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.321539 (E_RNA) where: Base-Base interactions energy: -235.201 where: short stacking energy: -104.576 Base-Backbone interact. energy: -0.197 local terms energy: -113.923451 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -23.409 flat angles C4'-P-C4' energy: -24.672 flat angles P-C4'-P energy: -13.495 tors. eta vs tors. theta energy: -30.713 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: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -250.566553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.566553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.566553 (E_RNA) where: Base-Base interactions energy: -152.450 where: short stacking energy: -75.142 Base-Backbone interact. energy: -0.765 local terms energy: -97.351663 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -19.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -301.507982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.507982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.507982 (E_RNA) where: Base-Base interactions energy: -200.105 where: short stacking energy: -93.565 Base-Backbone interact. energy: -0.004 local terms energy: -101.399054 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -23.726 flat angles P-C4'-P energy: -7.450 tors. eta vs tors. theta energy: -27.332 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: 402 Temperature: 1.300000 Total energy: -116.739603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.739603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.739603 (E_RNA) where: Base-Base interactions energy: -49.945 where: short stacking energy: -49.945 Base-Backbone interact. energy: 2.905 local terms energy: -69.699455 where: bonds (distance) C4'-P energy: -15.105 bonds (distance) P-C4' energy: -18.660 flat angles C4'-P-C4' energy: -15.706 flat angles P-C4'-P energy: -12.793 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: 10, replica: 5 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -103.265907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.265907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.265907 (E_RNA) where: Base-Base interactions energy: -38.222 where: short stacking energy: -35.294 Base-Backbone interact. energy: -0.001 local terms energy: -65.042807 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -17.714 flat angles C4'-P-C4' energy: -17.011 flat angles P-C4'-P energy: -15.824 tors. eta vs tors. theta energy: 4.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -389.008397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.008397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.008397 (E_RNA) where: Base-Base interactions energy: -272.517 where: short stacking energy: -122.667 Base-Backbone interact. energy: -0.042 local terms energy: -116.449181 where: bonds (distance) C4'-P energy: -21.163 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -24.731 flat angles P-C4'-P energy: -13.254 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: 2, replica: 10 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -397.539045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.539045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.539045 (E_RNA) where: Base-Base interactions energy: -257.785 where: short stacking energy: -116.917 Base-Backbone interact. energy: -0.231 local terms energy: -139.522441 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -372.849274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.849274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.849274 (E_RNA) where: Base-Base interactions energy: -254.935 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.111 local terms energy: -117.802462 where: bonds (distance) C4'-P energy: -23.593 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -362.372341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.372341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.372341 (E_RNA) where: Base-Base interactions energy: -247.981 where: short stacking energy: -109.571 Base-Backbone interact. energy: -0.260 local terms energy: -114.131207 where: bonds (distance) C4'-P energy: -17.107 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -13.979 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: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -358.170603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.170603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.170603 (E_RNA) where: Base-Base interactions energy: -251.690 where: short stacking energy: -117.311 Base-Backbone interact. energy: -0.293 local terms energy: -106.187181 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -23.651 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -33.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -356.722620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.722620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.722620 (E_RNA) where: Base-Base interactions energy: -239.922 where: short stacking energy: -105.619 Base-Backbone interact. energy: -1.750 local terms energy: -115.051099 where: bonds (distance) C4'-P energy: -16.769 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -27.030 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: -30.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -254.900141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.900141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.900141 (E_RNA) where: Base-Base interactions energy: -159.537 where: short stacking energy: -72.117 Base-Backbone interact. energy: -0.008 local terms energy: -95.355039 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -8.546 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -287.311654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.311654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.311654 (E_RNA) where: Base-Base interactions energy: -188.324 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.298 local terms energy: -98.690024 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -18.251 flat angles P-C4'-P energy: -15.990 tors. eta vs tors. theta energy: -21.147 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: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -116.126952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.126952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.126952 (E_RNA) where: Base-Base interactions energy: -36.915 where: short stacking energy: -35.433 Base-Backbone interact. energy: 0.343 local terms energy: -79.554295 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -11.214 tors. eta vs tors. theta energy: -3.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -112.631120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.631120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.631120 (E_RNA) where: Base-Base interactions energy: -33.786 where: short stacking energy: -33.786 Base-Backbone interact. energy: 1.449 local terms energy: -80.294956 where: bonds (distance) C4'-P energy: -20.757 bonds (distance) P-C4' energy: -18.360 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -11.161 tors. eta vs tors. theta energy: -3.430 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: 10 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -395.538715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.538715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.538715 (E_RNA) where: Base-Base interactions energy: -266.995 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.741 local terms energy: -127.802283 where: bonds (distance) C4'-P energy: -23.444 bonds (distance) P-C4' energy: -22.403 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -18.157 tors. eta vs tors. theta energy: -37.358 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -398.907931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.907931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.907931 (E_RNA) where: Base-Base interactions energy: -270.734 where: short stacking energy: -129.170 Base-Backbone interact. energy: 0.520 local terms energy: -128.694318 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -374.362119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.362119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.362119 (E_RNA) where: Base-Base interactions energy: -249.536 where: short stacking energy: -110.537 Base-Backbone interact. energy: -0.551 local terms energy: -124.274550 where: bonds (distance) C4'-P energy: -20.540 bonds (distance) P-C4' energy: -23.783 flat angles C4'-P-C4' energy: -24.948 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -34.240 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: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -355.177954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.177954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.177954 (E_RNA) where: Base-Base interactions energy: -238.443 where: short stacking energy: -99.196 Base-Backbone interact. energy: -0.716 local terms energy: -116.018938 where: bonds (distance) C4'-P energy: -23.369 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -13.287 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -354.001754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.001754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.001754 (E_RNA) where: Base-Base interactions energy: -237.022 where: short stacking energy: -96.870 Base-Backbone interact. energy: -0.026 local terms energy: -116.953925 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -20.597 tors. eta vs tors. theta energy: -26.960 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: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -363.168717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.168717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.168717 (E_RNA) where: Base-Base interactions energy: -251.799 where: short stacking energy: -106.805 Base-Backbone interact. energy: -0.461 local terms energy: -110.908435 where: bonds (distance) C4'-P energy: -23.547 bonds (distance) P-C4' energy: -16.810 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -17.077 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -305.728999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.728999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.728999 (E_RNA) where: Base-Base interactions energy: -204.191 where: short stacking energy: -87.720 Base-Backbone interact. energy: -0.159 local terms energy: -101.378804 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -13.502 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -264.421427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.421427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.421427 (E_RNA) where: Base-Base interactions energy: -168.258 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.084 local terms energy: -96.079291 where: bonds (distance) C4'-P energy: -15.266 bonds (distance) P-C4' energy: -21.555 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -13.403 tors. eta vs tors. theta energy: -21.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -119.569257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.569257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.569257 (E_RNA) where: Base-Base interactions energy: -45.073 where: short stacking energy: -43.828 Base-Backbone interact. energy: -1.245 local terms energy: -73.251205 where: bonds (distance) C4'-P energy: -14.771 bonds (distance) P-C4' energy: -21.170 flat angles C4'-P-C4' energy: -16.930 flat angles P-C4'-P energy: -12.689 tors. eta vs tors. theta energy: -7.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -95.558383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -95.558383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -95.558383 (E_RNA) where: Base-Base interactions energy: -19.567 where: short stacking energy: -18.889 Base-Backbone interact. energy: -0.358 local terms energy: -75.633620 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -22.884 flat angles C4'-P-C4' energy: -21.981 flat angles P-C4'-P energy: -12.826 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: 1, replica: 10 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -385.252137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.252137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.252137 (E_RNA) where: Base-Base interactions energy: -259.683 where: short stacking energy: -119.225 Base-Backbone interact. energy: -0.053 local terms energy: -125.516570 where: bonds (distance) C4'-P energy: -21.627 bonds (distance) P-C4' energy: -20.242 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.556 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: 2, replica: 7 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -383.576418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.576418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.576418 (E_RNA) where: Base-Base interactions energy: -261.944 where: short stacking energy: -116.015 Base-Backbone interact. energy: -0.176 local terms energy: -121.456762 where: bonds (distance) C4'-P energy: -19.987 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -24.998 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -380.292604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.292604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.292604 (E_RNA) where: Base-Base interactions energy: -251.106 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.387 local terms energy: -128.799712 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -17.988 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: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -378.250801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.250801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.250801 (E_RNA) where: Base-Base interactions energy: -255.551 where: short stacking energy: -112.617 Base-Backbone interact. energy: -0.045 local terms energy: -122.654876 where: bonds (distance) C4'-P energy: -19.781 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -18.256 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: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -380.491613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.491613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.491613 (E_RNA) where: Base-Base interactions energy: -255.527 where: short stacking energy: -119.029 Base-Backbone interact. energy: -0.897 local terms energy: -124.067638 where: bonds (distance) C4'-P energy: -20.140 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.488 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: 6, replica: 6 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -360.421441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.421441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.421441 (E_RNA) where: Base-Base interactions energy: -242.463 where: short stacking energy: -108.294 Base-Backbone interact. energy: -0.279 local terms energy: -117.679126 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -24.073 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -33.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -293.271128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.271128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.271128 (E_RNA) where: Base-Base interactions energy: -197.448 where: short stacking energy: -82.257 Base-Backbone interact. energy: -0.139 local terms energy: -95.684766 where: bonds (distance) C4'-P energy: -18.000 bonds (distance) P-C4' energy: -20.152 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -12.980 tors. eta vs tors. theta energy: -20.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -222.490985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.490985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.490985 (E_RNA) where: Base-Base interactions energy: -136.582 where: short stacking energy: -63.024 Base-Backbone interact. energy: 0.084 local terms energy: -85.993629 where: bonds (distance) C4'-P energy: -19.200 bonds (distance) P-C4' energy: -19.605 flat angles C4'-P-C4' energy: -14.499 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -15.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -108.953553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.953553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.953553 (E_RNA) where: Base-Base interactions energy: -42.452 where: short stacking energy: -32.677 Base-Backbone interact. energy: -0.232 local terms energy: -66.269514 where: bonds (distance) C4'-P energy: -15.408 bonds (distance) P-C4' energy: -20.264 flat angles C4'-P-C4' energy: -13.561 flat angles P-C4'-P energy: -10.315 tors. eta vs tors. theta energy: -6.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -116.499895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.499895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.499895 (E_RNA) where: Base-Base interactions energy: -44.403 where: short stacking energy: -42.784 Base-Backbone interact. energy: -0.285 local terms energy: -71.811530 where: bonds (distance) C4'-P energy: -20.437 bonds (distance) P-C4' energy: -15.234 flat angles C4'-P-C4' energy: -18.270 flat angles P-C4'-P energy: -12.985 tors. eta vs tors. theta energy: -4.885 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: 7 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -392.437941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.437941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.437941 (E_RNA) where: Base-Base interactions energy: -264.467 where: short stacking energy: -121.517 Base-Backbone interact. energy: -0.001 local terms energy: -127.969807 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.373 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.917 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: 2, replica: 10 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -388.430335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.430335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.430335 (E_RNA) where: Base-Base interactions energy: -258.676 where: short stacking energy: -122.922 Base-Backbone interact. energy: -0.900 local terms energy: -128.854477 where: bonds (distance) C4'-P energy: -22.877 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -15.609 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -377.041250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.041250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.041250 (E_RNA) where: Base-Base interactions energy: -259.619 where: short stacking energy: -117.831 Base-Backbone interact. energy: -0.003 local terms energy: -117.419108 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -16.539 flat angles C4'-P-C4' energy: -24.002 flat angles P-C4'-P energy: -12.808 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -379.727585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.727585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.727585 (E_RNA) where: Base-Base interactions energy: -262.662 where: short stacking energy: -122.985 Base-Backbone interact. energy: -0.189 local terms energy: -116.877327 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -15.796 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: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -358.306244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.306244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.306244 (E_RNA) where: Base-Base interactions energy: -247.551 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.002 local terms energy: -110.752345 where: bonds (distance) C4'-P energy: -17.482 bonds (distance) P-C4' energy: -23.546 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -16.075 tors. eta vs tors. theta energy: -31.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -359.342234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.342234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.342234 (E_RNA) where: Base-Base interactions energy: -248.188 where: short stacking energy: -100.422 Base-Backbone interact. energy: -0.002 local terms energy: -111.152789 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -18.775 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -302.595767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.595767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.595767 (E_RNA) where: Base-Base interactions energy: -192.147 where: short stacking energy: -90.674 Base-Backbone interact. energy: -0.376 local terms energy: -110.072359 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -25.338 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -29.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -246.250836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.250836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.250836 (E_RNA) where: Base-Base interactions energy: -147.737 where: short stacking energy: -70.846 Base-Backbone interact. energy: -0.863 local terms energy: -97.651034 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -13.383 tors. eta vs tors. theta energy: -19.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -126.927093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.927093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.927093 (E_RNA) where: Base-Base interactions energy: -41.277 where: short stacking energy: -38.883 Base-Backbone interact. energy: 0.394 local terms energy: -86.043782 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -20.978 flat angles C4'-P-C4' energy: -22.302 flat angles P-C4'-P energy: -13.221 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: 10, replica: 5 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -112.053269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.053269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.053269 (E_RNA) where: Base-Base interactions energy: -49.986 where: short stacking energy: -33.236 Base-Backbone interact. energy: 0.770 local terms energy: -62.836794 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -11.266 flat angles C4'-P-C4' energy: -14.216 flat angles P-C4'-P energy: -15.966 tors. eta vs tors. theta energy: -2.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -395.870378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.870378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.870378 (E_RNA) where: Base-Base interactions energy: -266.210 where: short stacking energy: -114.363 Base-Backbone interact. energy: -1.452 local terms energy: -128.208355 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -34.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -391.010914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010914 (E_RNA) where: Base-Base interactions energy: -264.849 where: short stacking energy: -116.814 Base-Backbone interact. energy: -0.323 local terms energy: -125.839241 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -35.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -371.105127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.105127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.105127 (E_RNA) where: Base-Base interactions energy: -262.332 where: short stacking energy: -121.932 Base-Backbone interact. energy: -0.102 local terms energy: -108.670678 where: bonds (distance) C4'-P energy: -19.635 bonds (distance) P-C4' energy: -16.225 flat angles C4'-P-C4' energy: -23.087 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -366.214616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.214616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.214616 (E_RNA) where: Base-Base interactions energy: -248.176 where: short stacking energy: -112.266 Base-Backbone interact. energy: -0.069 local terms energy: -117.969434 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -24.293 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -34.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -375.607933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.607933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.607933 (E_RNA) where: Base-Base interactions energy: -254.952 where: short stacking energy: -113.126 Base-Backbone interact. energy: -2.487 local terms energy: -118.168343 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -27.121 flat angles P-C4'-P energy: -16.794 tors. eta vs tors. theta energy: -36.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -350.372025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.372025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.372025 (E_RNA) where: Base-Base interactions energy: -232.721 where: short stacking energy: -105.778 Base-Backbone interact. energy: 0.048 local terms energy: -117.699709 where: bonds (distance) C4'-P energy: -20.686 bonds (distance) P-C4' energy: -15.418 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -36.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -313.664826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.664826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.664826 (E_RNA) where: Base-Base interactions energy: -208.222 where: short stacking energy: -99.205 Base-Backbone interact. energy: -0.381 local terms energy: -105.061571 where: bonds (distance) C4'-P energy: -16.815 bonds (distance) P-C4' energy: -18.626 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -16.962 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: 8, replica: 4 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -208.866714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.866714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.866714 (E_RNA) where: Base-Base interactions energy: -130.415 where: short stacking energy: -55.715 Base-Backbone interact. energy: -0.349 local terms energy: -78.103318 where: bonds (distance) C4'-P energy: -22.248 bonds (distance) P-C4' energy: -17.604 flat angles C4'-P-C4' energy: -17.657 flat angles P-C4'-P energy: -12.038 tors. eta vs tors. theta energy: -8.556 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -124.363034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.363034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.363034 (E_RNA) where: Base-Base interactions energy: -47.953 where: short stacking energy: -40.231 Base-Backbone interact. energy: -0.111 local terms energy: -76.298129 where: bonds (distance) C4'-P energy: -18.878 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -18.106 flat angles P-C4'-P energy: -11.984 tors. eta vs tors. theta energy: -6.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -112.544998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.544998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.544998 (E_RNA) where: Base-Base interactions energy: -46.947 where: short stacking energy: -41.639 Base-Backbone interact. energy: -0.142 local terms energy: -65.455766 where: bonds (distance) C4'-P energy: -17.759 bonds (distance) P-C4' energy: -18.265 flat angles C4'-P-C4' energy: -19.744 flat angles P-C4'-P energy: -9.033 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -395.762044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.762044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.762044 (E_RNA) where: Base-Base interactions energy: -271.579 where: short stacking energy: -118.090 Base-Backbone interact. energy: -0.011 local terms energy: -124.172098 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -15.849 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: 2, replica: 7 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -378.087827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.087827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.087827 (E_RNA) where: Base-Base interactions energy: -255.496 where: short stacking energy: -107.400 Base-Backbone interact. energy: -0.094 local terms energy: -122.498436 where: bonds (distance) C4'-P energy: -19.796 bonds (distance) P-C4' energy: -22.548 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -19.178 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -373.239733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.239733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.239733 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -112.917 Base-Backbone interact. energy: -0.259 local terms energy: -120.588677 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -34.973 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: 10 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -373.020973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.020973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.020973 (E_RNA) where: Base-Base interactions energy: -251.873 where: short stacking energy: -105.163 Base-Backbone interact. energy: -0.090 local terms energy: -121.058112 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -34.731 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: 6 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -373.760735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.760735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.760735 (E_RNA) where: Base-Base interactions energy: -249.264 where: short stacking energy: -111.059 Base-Backbone interact. energy: -0.039 local terms energy: -124.457984 where: bonds (distance) C4'-P energy: -20.331 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -25.408 flat angles P-C4'-P energy: -16.320 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: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -344.011386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.011386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.011386 (E_RNA) where: Base-Base interactions energy: -236.899 where: short stacking energy: -103.738 Base-Backbone interact. energy: -1.222 local terms energy: -105.890101 where: bonds (distance) C4'-P energy: -22.372 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -13.837 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -224.373265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.373265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.373265 (E_RNA) where: Base-Base interactions energy: -134.723 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.153 local terms energy: -89.497400 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -19.794 flat angles P-C4'-P energy: -11.885 tors. eta vs tors. theta energy: -15.757 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: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -293.506935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.506935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.506935 (E_RNA) where: Base-Base interactions energy: -193.827 where: short stacking energy: -90.715 Base-Backbone interact. energy: -0.191 local terms energy: -99.489021 where: bonds (distance) C4'-P energy: -14.662 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -21.735 flat angles P-C4'-P energy: -15.620 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: 9, replica: 5 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -114.821105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.821105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.821105 (E_RNA) where: Base-Base interactions energy: -40.320 where: short stacking energy: -35.835 Base-Backbone interact. energy: 0.802 local terms energy: -75.303541 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -23.215 flat angles C4'-P-C4' energy: -18.818 flat angles P-C4'-P energy: -4.421 tors. eta vs tors. theta energy: -5.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -112.803933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.803933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.803933 (E_RNA) where: Base-Base interactions energy: -35.265 where: short stacking energy: -35.602 Base-Backbone interact. energy: 0.139 local terms energy: -77.677426 where: bonds (distance) C4'-P energy: -22.399 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -16.595 flat angles P-C4'-P energy: -13.947 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -397.367177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.367177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.367177 (E_RNA) where: Base-Base interactions energy: -268.388 where: short stacking energy: -121.769 Base-Backbone interact. energy: -0.001 local terms energy: -128.978845 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -24.416 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -34.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -392.398643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.398643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.398643 (E_RNA) where: Base-Base interactions energy: -262.441 where: short stacking energy: -117.127 Base-Backbone interact. energy: -0.298 local terms energy: -129.659466 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -39.586 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: 7 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -363.241756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.241756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.241756 (E_RNA) where: Base-Base interactions energy: -247.119 where: short stacking energy: -108.269 Base-Backbone interact. energy: -0.113 local terms energy: -116.010118 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -17.594 flat angles C4'-P-C4' energy: -21.671 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -31.499 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: 4, replica: 6 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -374.256014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.256014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.256014 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -113.163 Base-Backbone interact. energy: -0.009 local terms energy: -118.845273 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.866 flat angles C4'-P-C4' energy: -24.616 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -363.017193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.017193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.017193 (E_RNA) where: Base-Base interactions energy: -252.931 where: short stacking energy: -107.081 Base-Backbone interact. energy: -0.012 local terms energy: -110.074370 where: bonds (distance) C4'-P energy: -21.829 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -21.614 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -29.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -331.529577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.529577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.529577 (E_RNA) where: Base-Base interactions energy: -224.957 where: short stacking energy: -95.930 Base-Backbone interact. energy: -0.076 local terms energy: -106.496939 where: bonds (distance) C4'-P energy: -18.577 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -8.938 tors. eta vs tors. theta energy: -27.193 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: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -291.369547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.369547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.369547 (E_RNA) where: Base-Base interactions energy: -191.334 where: short stacking energy: -88.334 Base-Backbone interact. energy: -0.114 local terms energy: -99.922030 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -21.209 flat angles C4'-P-C4' energy: -21.321 flat angles P-C4'-P energy: -11.101 tors. eta vs tors. theta energy: -24.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -284.832090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.832090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.832090 (E_RNA) where: Base-Base interactions energy: -190.852 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.881 local terms energy: -93.099683 where: bonds (distance) C4'-P energy: -17.571 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -20.081 flat angles P-C4'-P energy: -9.704 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: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -119.242868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.242868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.242868 (E_RNA) where: Base-Base interactions energy: -34.814 where: short stacking energy: -34.814 Base-Backbone interact. energy: 0.092 local terms energy: -84.521158 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -4.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -102.879790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.879790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.879790 (E_RNA) where: Base-Base interactions energy: -32.345 where: short stacking energy: -29.368 Base-Backbone interact. energy: 0.603 local terms energy: -71.138106 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -19.237 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -7.778 tors. eta vs tors. theta energy: -5.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -391.648202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.648202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.648202 (E_RNA) where: Base-Base interactions energy: -261.812 where: short stacking energy: -119.103 Base-Backbone interact. energy: -0.407 local terms energy: -129.428847 where: bonds (distance) C4'-P energy: -23.076 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -21.241 tors. eta vs tors. theta energy: -35.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -386.451076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.451076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.451076 (E_RNA) where: Base-Base interactions energy: -256.089 where: short stacking energy: -116.326 Base-Backbone interact. energy: -0.436 local terms energy: -129.925734 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -18.555 flat angles C4'-P-C4' energy: -26.797 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -37.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -368.993734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.993734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.993734 (E_RNA) where: Base-Base interactions energy: -253.858 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.119 local terms energy: -115.016793 where: bonds (distance) C4'-P energy: -19.213 bonds (distance) P-C4' energy: -22.004 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -16.247 tors. eta vs tors. theta energy: -33.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -374.372405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.372405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.372405 (E_RNA) where: Base-Base interactions energy: -262.371 where: short stacking energy: -122.592 Base-Backbone interact. energy: -0.484 local terms energy: -111.517126 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -13.704 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -35.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -352.167805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.167805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.167805 (E_RNA) where: Base-Base interactions energy: -243.798 where: short stacking energy: -107.060 Base-Backbone interact. energy: -0.023 local terms energy: -108.346724 where: bonds (distance) C4'-P energy: -23.506 bonds (distance) P-C4' energy: -17.938 flat angles C4'-P-C4' energy: -21.416 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -31.916 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: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -349.237935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.237935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.237935 (E_RNA) where: Base-Base interactions energy: -237.346 where: short stacking energy: -103.493 Base-Backbone interact. energy: -0.095 local terms energy: -111.796760 where: bonds (distance) C4'-P energy: -22.068 bonds (distance) P-C4' energy: -22.104 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -16.750 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -347.481586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.481586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.481586 (E_RNA) where: Base-Base interactions energy: -234.863 where: short stacking energy: -99.403 Base-Backbone interact. energy: -0.070 local terms energy: -112.548995 where: bonds (distance) C4'-P energy: -16.547 bonds (distance) P-C4' energy: -21.947 flat angles C4'-P-C4' energy: -25.415 flat angles P-C4'-P energy: -15.514 tors. eta vs tors. theta energy: -33.127 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: 4 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -337.555388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.555388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.555388 (E_RNA) where: Base-Base interactions energy: -234.577 where: short stacking energy: -99.826 Base-Backbone interact. energy: -0.456 local terms energy: -102.522916 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -21.293 flat angles C4'-P-C4' energy: -22.628 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -25.859 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: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -114.618164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.618164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.618164 (E_RNA) where: Base-Base interactions energy: -52.323 where: short stacking energy: -50.286 Base-Backbone interact. energy: 3.812 local terms energy: -66.107124 where: bonds (distance) C4'-P energy: -17.209 bonds (distance) P-C4' energy: -18.002 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -10.365 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: 5 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -119.841958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.841958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.841958 (E_RNA) where: Base-Base interactions energy: -43.535 where: short stacking energy: -42.597 Base-Backbone interact. energy: -0.421 local terms energy: -75.885239 where: bonds (distance) C4'-P energy: -17.043 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -14.523 flat angles P-C4'-P energy: -5.465 tors. eta vs tors. theta energy: -12.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -394.587607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.587607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.587607 (E_RNA) where: Base-Base interactions energy: -265.298 where: short stacking energy: -122.050 Base-Backbone interact. energy: -0.102 local terms energy: -129.187373 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -21.732 flat angles C4'-P-C4' energy: -29.612 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -380.316822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.316822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.316822 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -115.021 Base-Backbone interact. energy: -0.005 local terms energy: -121.168040 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -24.806 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -19.044 tors. eta vs tors. theta energy: -36.060 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: 6 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -373.742603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.742603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.742603 (E_RNA) where: Base-Base interactions energy: -249.787 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.322 local terms energy: -123.633067 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -24.012 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -35.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -383.415555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.415555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.415555 (E_RNA) where: Base-Base interactions energy: -260.597 where: short stacking energy: -119.056 Base-Backbone interact. energy: -0.091 local terms energy: -122.727143 where: bonds (distance) C4'-P energy: -21.244 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -26.079 flat angles P-C4'-P energy: -15.362 tors. eta vs tors. theta energy: -37.486 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: 411 Temperature: 1.100000 Total energy: -367.060203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.060203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.060203 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -111.711 Base-Backbone interact. energy: -0.001 local terms energy: -121.475881 where: bonds (distance) C4'-P energy: -21.763 bonds (distance) P-C4' energy: -23.085 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -33.227 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: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -342.298643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.298643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.298643 (E_RNA) where: Base-Base interactions energy: -236.122 where: short stacking energy: -97.347 Base-Backbone interact. energy: -0.155 local terms energy: -106.021594 where: bonds (distance) C4'-P energy: -20.582 bonds (distance) P-C4' energy: -19.910 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -30.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -306.209804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.209804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.209804 (E_RNA) where: Base-Base interactions energy: -208.769 where: short stacking energy: -97.164 Base-Backbone interact. energy: -0.038 local terms energy: -97.402780 where: bonds (distance) C4'-P energy: -17.349 bonds (distance) P-C4' energy: -19.278 flat angles C4'-P-C4' energy: -23.038 flat angles P-C4'-P energy: -9.445 tors. eta vs tors. theta energy: -28.292 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: 4 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -335.594420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.594420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.594420 (E_RNA) where: Base-Base interactions energy: -224.454 where: short stacking energy: -93.880 Base-Backbone interact. energy: -0.118 local terms energy: -111.022166 where: bonds (distance) C4'-P energy: -19.936 bonds (distance) P-C4' energy: -15.960 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -31.232 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: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -117.430279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.430279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.430279 (E_RNA) where: Base-Base interactions energy: -40.884 where: short stacking energy: -23.113 Base-Backbone interact. energy: -0.069 local terms energy: -76.476511 where: bonds (distance) C4'-P energy: -17.842 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -17.971 flat angles P-C4'-P energy: -8.544 tors. eta vs tors. theta energy: -5.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -110.795660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.795660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.795660 (E_RNA) where: Base-Base interactions energy: -42.633 where: short stacking energy: -35.036 Base-Backbone interact. energy: 0.195 local terms energy: -68.356921 where: bonds (distance) C4'-P energy: -17.772 bonds (distance) P-C4' energy: -23.415 flat angles C4'-P-C4' energy: -7.902 flat angles P-C4'-P energy: -9.797 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: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -392.081508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.081508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.081508 (E_RNA) where: Base-Base interactions energy: -269.036 where: short stacking energy: -121.923 Base-Backbone interact. energy: -0.000 local terms energy: -123.044961 where: bonds (distance) C4'-P energy: -19.735 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -18.297 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -385.025310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.025310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.025310 (E_RNA) where: Base-Base interactions energy: -263.494 where: short stacking energy: -113.616 Base-Backbone interact. energy: -0.566 local terms energy: -120.965234 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -25.309 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -35.175 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: 3, replica: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -374.920111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.920111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.920111 (E_RNA) where: Base-Base interactions energy: -251.932 where: short stacking energy: -112.364 Base-Backbone interact. energy: -0.127 local terms energy: -122.861389 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -24.584 flat angles P-C4'-P energy: -18.826 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: 4, replica: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -372.966575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.966575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.966575 (E_RNA) where: Base-Base interactions energy: -260.890 where: short stacking energy: -118.347 Base-Backbone interact. energy: -0.001 local terms energy: -112.076304 where: bonds (distance) C4'-P energy: -14.242 bonds (distance) P-C4' energy: -17.731 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -363.992258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.992258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.992258 (E_RNA) where: Base-Base interactions energy: -242.716 where: short stacking energy: -107.324 Base-Backbone interact. energy: -0.097 local terms energy: -121.178343 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -15.291 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -357.940537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.940537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.940537 (E_RNA) where: Base-Base interactions energy: -242.289 where: short stacking energy: -104.249 Base-Backbone interact. energy: -0.006 local terms energy: -115.646425 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -24.006 flat angles P-C4'-P energy: -14.902 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -304.294768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.294768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.294768 (E_RNA) where: Base-Base interactions energy: -205.065 where: short stacking energy: -97.965 Base-Backbone interact. energy: -0.225 local terms energy: -99.005125 where: bonds (distance) C4'-P energy: -15.892 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -19.719 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -24.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -305.411124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.411124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.411124 (E_RNA) where: Base-Base interactions energy: -199.417 where: short stacking energy: -86.320 Base-Backbone interact. energy: -0.116 local terms energy: -105.877804 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -23.352 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -11.780 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: 9, replica: 5 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -125.399092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.399092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.399092 (E_RNA) where: Base-Base interactions energy: -57.690 where: short stacking energy: -41.635 Base-Backbone interact. energy: -0.066 local terms energy: -67.643285 where: bonds (distance) C4'-P energy: -19.232 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -15.144 flat angles P-C4'-P energy: -7.634 tors. eta vs tors. theta energy: -3.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -110.765010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.765010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.765010 (E_RNA) where: Base-Base interactions energy: -43.378 where: short stacking energy: -34.757 Base-Backbone interact. energy: 0.238 local terms energy: -67.625877 where: bonds (distance) C4'-P energy: -21.575 bonds (distance) P-C4' energy: -20.259 flat angles C4'-P-C4' energy: -21.218 flat angles P-C4'-P energy: -4.030 tors. eta vs tors. theta energy: -0.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -393.171120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.171120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.171120 (E_RNA) where: Base-Base interactions energy: -269.075 where: short stacking energy: -113.708 Base-Backbone interact. energy: -0.005 local terms energy: -124.091785 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -19.662 flat angles C4'-P-C4' energy: -29.041 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -36.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -375.881522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.881522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.881522 (E_RNA) where: Base-Base interactions energy: -252.585 where: short stacking energy: -113.179 Base-Backbone interact. energy: 0.541 local terms energy: -123.837655 where: bonds (distance) C4'-P energy: -24.561 bonds (distance) P-C4' energy: -23.016 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -34.827 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: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -377.218729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.218729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.218729 (E_RNA) where: Base-Base interactions energy: -256.945 where: short stacking energy: -118.933 Base-Backbone interact. energy: -0.000 local terms energy: -120.273802 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -19.817 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -16.913 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -366.631244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.631244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.631244 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -104.633 Base-Backbone interact. energy: -0.029 local terms energy: -114.374188 where: bonds (distance) C4'-P energy: -24.487 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -20.894 flat angles P-C4'-P energy: -14.942 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: 5, replica: 10 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -365.591209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.591209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.591209 (E_RNA) where: Base-Base interactions energy: -246.952 where: short stacking energy: -112.250 Base-Backbone interact. energy: -0.002 local terms energy: -118.637589 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -22.305 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -33.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -335.575093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.575093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.575093 (E_RNA) where: Base-Base interactions energy: -221.150 where: short stacking energy: -95.425 Base-Backbone interact. energy: -0.005 local terms energy: -114.420105 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -12.974 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -298.236597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.236597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.236597 (E_RNA) where: Base-Base interactions energy: -202.730 where: short stacking energy: -89.171 Base-Backbone interact. energy: -0.114 local terms energy: -95.392140 where: bonds (distance) C4'-P energy: -20.892 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -14.717 flat angles P-C4'-P energy: -15.506 tors. eta vs tors. theta energy: -26.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -307.705741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.705741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.705741 (E_RNA) where: Base-Base interactions energy: -210.239 where: short stacking energy: -89.446 Base-Backbone interact. energy: 0.049 local terms energy: -97.514923 where: bonds (distance) C4'-P energy: -14.988 bonds (distance) P-C4' energy: -23.145 flat angles C4'-P-C4' energy: -18.995 flat angles P-C4'-P energy: -15.120 tors. eta vs tors. theta energy: -25.268 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: 5 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -119.465946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.465946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.465946 (E_RNA) where: Base-Base interactions energy: -36.189 where: short stacking energy: -36.687 Base-Backbone interact. energy: -0.305 local terms energy: -82.971454 where: bonds (distance) C4'-P energy: -12.841 bonds (distance) P-C4' energy: -25.013 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -7.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -103.892780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.892780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.892780 (E_RNA) where: Base-Base interactions energy: -43.734 where: short stacking energy: -41.941 Base-Backbone interact. energy: 0.104 local terms energy: -60.262597 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -13.798 flat angles P-C4'-P energy: -8.903 tors. eta vs tors. theta energy: 6.539 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: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -391.301442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.301442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.301442 (E_RNA) where: Base-Base interactions energy: -259.917 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.101 local terms energy: -131.284155 where: bonds (distance) C4'-P energy: -21.507 bonds (distance) P-C4' energy: -23.448 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -36.099 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: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -381.864992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.864992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.864992 (E_RNA) where: Base-Base interactions energy: -263.782 where: short stacking energy: -119.453 Base-Backbone interact. energy: -0.028 local terms energy: -118.054802 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -33.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -375.551218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.551218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.551218 (E_RNA) where: Base-Base interactions energy: -248.160 where: short stacking energy: -108.295 Base-Backbone interact. energy: -0.553 local terms energy: -126.838159 where: bonds (distance) C4'-P energy: -21.523 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -34.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -369.214998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.214998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.214998 (E_RNA) where: Base-Base interactions energy: -248.333 where: short stacking energy: -117.068 Base-Backbone interact. energy: -0.831 local terms energy: -120.050317 where: bonds (distance) C4'-P energy: -17.047 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.231 flat angles P-C4'-P energy: -21.092 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: 5, replica: 10 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -364.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.268285 (E_RNA) where: Base-Base interactions energy: -250.949 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.071 local terms energy: -113.247683 where: bonds (distance) C4'-P energy: -15.080 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -33.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -318.766882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.766882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.766882 (E_RNA) where: Base-Base interactions energy: -216.592 where: short stacking energy: -89.463 Base-Backbone interact. energy: -0.485 local terms energy: -101.690428 where: bonds (distance) C4'-P energy: -12.786 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -305.905685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.905685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.905685 (E_RNA) where: Base-Base interactions energy: -226.418 where: short stacking energy: -85.323 Base-Backbone interact. energy: -0.524 local terms energy: -78.963216 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -12.883 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -16.485 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: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -285.033092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.033092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.033092 (E_RNA) where: Base-Base interactions energy: -196.423 where: short stacking energy: -91.831 Base-Backbone interact. energy: 0.593 local terms energy: -89.203500 where: bonds (distance) C4'-P energy: -21.580 bonds (distance) P-C4' energy: -16.632 flat angles C4'-P-C4' energy: -17.042 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: -23.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -112.676498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.676498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.676498 (E_RNA) where: Base-Base interactions energy: -56.615 where: short stacking energy: -30.677 Base-Backbone interact. energy: -0.337 local terms energy: -55.724808 where: bonds (distance) C4'-P energy: -22.111 bonds (distance) P-C4' energy: -18.482 flat angles C4'-P-C4' energy: -10.671 flat angles P-C4'-P energy: -8.607 tors. eta vs tors. theta energy: 4.146 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: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -108.448590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.448590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.448590 (E_RNA) where: Base-Base interactions energy: -38.336 where: short stacking energy: -38.336 Base-Backbone interact. energy: -0.522 local terms energy: -69.591045 where: bonds (distance) C4'-P energy: -14.790 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -15.669 flat angles P-C4'-P energy: -11.397 tors. eta vs tors. theta energy: -5.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -391.022606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.022606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.022606 (E_RNA) where: Base-Base interactions energy: -264.023 where: short stacking energy: -119.488 Base-Backbone interact. energy: -0.005 local terms energy: -126.995069 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -22.070 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -35.492 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -388.416744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.416744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.416744 (E_RNA) where: Base-Base interactions energy: -260.176 where: short stacking energy: -118.478 Base-Backbone interact. energy: -0.001 local terms energy: -128.239952 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -36.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -376.081174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.081174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.081174 (E_RNA) where: Base-Base interactions energy: -254.655 where: short stacking energy: -112.762 Base-Backbone interact. energy: -0.008 local terms energy: -121.417808 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -25.659 flat angles P-C4'-P energy: -16.483 tors. eta vs tors. theta energy: -35.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -364.239611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.239611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.239611 (E_RNA) where: Base-Base interactions energy: -254.794 where: short stacking energy: -106.939 Base-Backbone interact. energy: -1.204 local terms energy: -108.241195 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -352.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.704541 (E_RNA) where: Base-Base interactions energy: -244.183 where: short stacking energy: -114.400 Base-Backbone interact. energy: -0.085 local terms energy: -108.436570 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -15.296 flat angles C4'-P-C4' energy: -21.327 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -33.720 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -301.001928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.001928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.001928 (E_RNA) where: Base-Base interactions energy: -199.589 where: short stacking energy: -92.258 Base-Backbone interact. energy: -0.292 local terms energy: -101.120690 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -9.620 tors. eta vs tors. theta energy: -27.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -344.906341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.906341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.906341 (E_RNA) where: Base-Base interactions energy: -240.403 where: short stacking energy: -90.355 Base-Backbone interact. energy: -0.228 local terms energy: -104.275042 where: bonds (distance) C4'-P energy: -15.950 bonds (distance) P-C4' energy: -20.801 flat angles C4'-P-C4' energy: -22.500 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -304.694607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.694607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.694607 (E_RNA) where: Base-Base interactions energy: -205.018 where: short stacking energy: -95.934 Base-Backbone interact. energy: -0.079 local terms energy: -99.597167 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -17.910 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -30.074 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: 415 Temperature: 1.300000 Total energy: -120.479655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.479655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.479655 (E_RNA) where: Base-Base interactions energy: -50.467 where: short stacking energy: -34.390 Base-Backbone interact. energy: -1.371 local terms energy: -68.641241 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -12.737 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: -1.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -100.562595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.562595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.562595 (E_RNA) where: Base-Base interactions energy: -37.976 where: short stacking energy: -32.402 Base-Backbone interact. energy: 1.355 local terms energy: -63.941538 where: bonds (distance) C4'-P energy: -16.803 bonds (distance) P-C4' energy: -18.956 flat angles C4'-P-C4' energy: -21.278 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: 2.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -390.156814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.156814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.156814 (E_RNA) where: Base-Base interactions energy: -261.746 where: short stacking energy: -117.911 Base-Backbone interact. energy: -1.591 local terms energy: -126.820041 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -386.519787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.519787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.519787 (E_RNA) where: Base-Base interactions energy: -251.935 where: short stacking energy: -118.045 Base-Backbone interact. energy: -0.099 local terms energy: -134.485964 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -376.593825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.593825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.593825 (E_RNA) where: Base-Base interactions energy: -262.191 where: short stacking energy: -114.821 Base-Backbone interact. energy: -0.012 local terms energy: -114.391395 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -20.212 flat angles C4'-P-C4' energy: -21.941 flat angles P-C4'-P energy: -17.482 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: 6 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -364.058920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.058920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.058920 (E_RNA) where: Base-Base interactions energy: -246.327 where: short stacking energy: -102.558 Base-Backbone interact. energy: -0.316 local terms energy: -117.416135 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -23.972 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -32.775 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: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -354.729109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.729109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.729109 (E_RNA) where: Base-Base interactions energy: -243.249 where: short stacking energy: -101.593 Base-Backbone interact. energy: -0.033 local terms energy: -111.446836 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -15.482 tors. eta vs tors. theta energy: -33.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -308.597437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.597437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.597437 (E_RNA) where: Base-Base interactions energy: -198.157 where: short stacking energy: -85.712 Base-Backbone interact. energy: -0.767 local terms energy: -109.673146 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -26.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -319.799279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.799279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.799279 (E_RNA) where: Base-Base interactions energy: -219.001 where: short stacking energy: -74.253 Base-Backbone interact. energy: -0.288 local terms energy: -100.510457 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -17.738 tors. eta vs tors. theta energy: -23.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -285.138035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.138035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.138035 (E_RNA) where: Base-Base interactions energy: -192.929 where: short stacking energy: -77.889 Base-Backbone interact. energy: -0.656 local terms energy: -91.552537 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -19.490 flat angles C4'-P-C4' energy: -20.501 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -17.666 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: 1 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -109.256337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.256337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.256337 (E_RNA) where: Base-Base interactions energy: -48.920 where: short stacking energy: -39.593 Base-Backbone interact. energy: 1.128 local terms energy: -61.464811 where: bonds (distance) C4'-P energy: -16.534 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -12.341 flat angles P-C4'-P energy: -8.263 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: 5 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -100.642375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.642375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.642375 (E_RNA) where: Base-Base interactions energy: -33.912 where: short stacking energy: -25.611 Base-Backbone interact. energy: -0.076 local terms energy: -66.653650 where: bonds (distance) C4'-P energy: -20.907 bonds (distance) P-C4' energy: -17.526 flat angles C4'-P-C4' energy: -15.370 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: 3.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -395.325402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.325402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.325402 (E_RNA) where: Base-Base interactions energy: -263.055 where: short stacking energy: -125.260 Base-Backbone interact. energy: -0.104 local terms energy: -132.166255 where: bonds (distance) C4'-P energy: -24.234 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -38.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -382.457039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.457039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.457039 (E_RNA) where: Base-Base interactions energy: -263.372 where: short stacking energy: -117.260 Base-Backbone interact. energy: 0.064 local terms energy: -119.149251 where: bonds (distance) C4'-P energy: -21.986 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -23.147 flat angles P-C4'-P energy: -15.856 tors. eta vs tors. theta energy: -38.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -375.680039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.680039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.680039 (E_RNA) where: Base-Base interactions energy: -251.511 where: short stacking energy: -110.598 Base-Backbone interact. energy: -0.101 local terms energy: -124.068513 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -15.346 tors. eta vs tors. theta energy: -34.424 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: 7 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -380.361779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.361779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.361779 (E_RNA) where: Base-Base interactions energy: -262.476 where: short stacking energy: -121.149 Base-Backbone interact. energy: -0.070 local terms energy: -117.816253 where: bonds (distance) C4'-P energy: -16.265 bonds (distance) P-C4' energy: -22.943 flat angles C4'-P-C4' energy: -22.548 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -358.923314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.923314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.923314 (E_RNA) where: Base-Base interactions energy: -242.016 where: short stacking energy: -108.983 Base-Backbone interact. energy: -0.089 local terms energy: -116.818716 where: bonds (distance) C4'-P energy: -15.346 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -354.522421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.522421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.522421 (E_RNA) where: Base-Base interactions energy: -231.057 where: short stacking energy: -108.894 Base-Backbone interact. energy: -0.061 local terms energy: -123.404556 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -21.335 flat angles C4'-P-C4' energy: -28.309 flat angles P-C4'-P energy: -16.933 tors. eta vs tors. theta energy: -35.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -305.801814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.801814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.801814 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -84.006 Base-Backbone interact. energy: -0.886 local terms energy: -110.226642 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -19.865 flat angles C4'-P-C4' energy: -22.799 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -26.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -295.488039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.488039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.488039 (E_RNA) where: Base-Base interactions energy: -195.715 where: short stacking energy: -80.805 Base-Backbone interact. energy: -0.518 local terms energy: -99.254954 where: bonds (distance) C4'-P energy: -19.128 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -22.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -124.192183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.192183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.192183 (E_RNA) where: Base-Base interactions energy: -48.054 where: short stacking energy: -47.301 Base-Backbone interact. energy: -0.334 local terms energy: -75.804223 where: bonds (distance) C4'-P energy: -21.518 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -17.123 flat angles P-C4'-P energy: -12.208 tors. eta vs tors. theta energy: -6.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -115.014792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.014792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.014792 (E_RNA) where: Base-Base interactions energy: -41.053 where: short stacking energy: -41.053 Base-Backbone interact. energy: -0.940 local terms energy: -73.022582 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -19.601 flat angles P-C4'-P energy: -8.572 tors. eta vs tors. theta energy: -7.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -394.383436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.383436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.383436 (E_RNA) where: Base-Base interactions energy: -264.411 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.077 local terms energy: -129.895859 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -37.018 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: 10 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -385.534232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.534232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.534232 (E_RNA) where: Base-Base interactions energy: -256.118 where: short stacking energy: -116.339 Base-Backbone interact. energy: -0.003 local terms energy: -129.412765 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -21.294 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -37.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -378.879128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.879128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.879128 (E_RNA) where: Base-Base interactions energy: -258.892 where: short stacking energy: -120.513 Base-Backbone interact. energy: -0.185 local terms energy: -119.802363 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -24.477 flat angles P-C4'-P energy: -17.181 tors. eta vs tors. theta energy: -33.948 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: 7 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -367.005729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.005729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.005729 (E_RNA) where: Base-Base interactions energy: -241.876 where: short stacking energy: -105.817 Base-Backbone interact. energy: -0.121 local terms energy: -125.008286 where: bonds (distance) C4'-P energy: -21.003 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -37.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -372.729558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.729558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.729558 (E_RNA) where: Base-Base interactions energy: -261.570 where: short stacking energy: -113.701 Base-Backbone interact. energy: -0.001 local terms energy: -111.158588 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -21.676 flat angles C4'-P-C4' energy: -24.471 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -31.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -339.953389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.953389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.953389 (E_RNA) where: Base-Base interactions energy: -231.417 where: short stacking energy: -105.468 Base-Backbone interact. energy: -0.481 local terms energy: -108.055072 where: bonds (distance) C4'-P energy: -19.368 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -20.916 flat angles P-C4'-P energy: -14.292 tors. eta vs tors. theta energy: -30.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -317.772204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.772204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.772204 (E_RNA) where: Base-Base interactions energy: -216.325 where: short stacking energy: -89.690 Base-Backbone interact. energy: 0.184 local terms energy: -101.630988 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -22.084 flat angles P-C4'-P energy: -11.426 tors. eta vs tors. theta energy: -30.319 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: 8, replica: 2 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -294.304671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.304671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.304671 (E_RNA) where: Base-Base interactions energy: -198.812 where: short stacking energy: -82.080 Base-Backbone interact. energy: -0.121 local terms energy: -95.372162 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -17.440 flat angles P-C4'-P energy: -16.428 tors. eta vs tors. theta energy: -21.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -124.281490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.281490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.281490 (E_RNA) where: Base-Base interactions energy: -47.684 where: short stacking energy: -40.014 Base-Backbone interact. energy: -0.250 local terms energy: -76.347588 where: bonds (distance) C4'-P energy: -11.238 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -21.815 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -3.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -104.631470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.631470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.631470 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -32.610 Base-Backbone interact. energy: -0.530 local terms energy: -67.006123 where: bonds (distance) C4'-P energy: -18.724 bonds (distance) P-C4' energy: -19.630 flat angles C4'-P-C4' energy: -15.610 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -1.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -395.936516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.936516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.936516 (E_RNA) where: Base-Base interactions energy: -269.711 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.001 local terms energy: -126.224733 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -34.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -378.994951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.994951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.994951 (E_RNA) where: Base-Base interactions energy: -256.336 where: short stacking energy: -117.300 Base-Backbone interact. energy: -0.533 local terms energy: -122.126227 where: bonds (distance) C4'-P energy: -20.064 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -26.612 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -38.192 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: 419 Temperature: 1.000000 Total energy: -372.619872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.619872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.619872 (E_RNA) where: Base-Base interactions energy: -248.478 where: short stacking energy: -113.604 Base-Backbone interact. energy: -0.508 local terms energy: -123.633696 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -36.335 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: 419 Temperature: 1.050000 Total energy: -367.682187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.682187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.682187 (E_RNA) where: Base-Base interactions energy: -247.578 where: short stacking energy: -114.653 Base-Backbone interact. energy: -0.006 local terms energy: -120.097946 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -24.263 flat angles C4'-P-C4' energy: -21.063 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -35.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -357.055207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.055207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.055207 (E_RNA) where: Base-Base interactions energy: -243.805 where: short stacking energy: -111.315 Base-Backbone interact. energy: 1.905 local terms energy: -115.155240 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -15.958 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: 6, replica: 4 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -354.642508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.642508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.642508 (E_RNA) where: Base-Base interactions energy: -240.991 where: short stacking energy: -100.333 Base-Backbone interact. energy: -0.003 local terms energy: -113.648823 where: bonds (distance) C4'-P energy: -18.360 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -35.293 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: 419 Temperature: 1.200000 Total energy: -338.591224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.591224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.591224 (E_RNA) where: Base-Base interactions energy: -228.444 where: short stacking energy: -90.160 Base-Backbone interact. energy: -0.107 local terms energy: -110.039794 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -23.209 flat angles P-C4'-P energy: -10.536 tors. eta vs tors. theta energy: -30.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -291.351885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.351885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.351885 (E_RNA) where: Base-Base interactions energy: -192.524 where: short stacking energy: -83.087 Base-Backbone interact. energy: -0.095 local terms energy: -98.733132 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -19.534 flat angles P-C4'-P energy: -16.208 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: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -116.205240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.205240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.205240 (E_RNA) where: Base-Base interactions energy: -47.840 where: short stacking energy: -31.803 Base-Backbone interact. energy: -0.551 local terms energy: -67.814461 where: bonds (distance) C4'-P energy: -21.663 bonds (distance) P-C4' energy: -22.592 flat angles C4'-P-C4' energy: -11.801 flat angles P-C4'-P energy: -14.229 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: 10, replica: 1 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -96.840471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.840471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.840471 (E_RNA) where: Base-Base interactions energy: -37.328 where: short stacking energy: -37.328 Base-Backbone interact. energy: -0.333 local terms energy: -59.179334 where: bonds (distance) C4'-P energy: -10.601 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -19.828 flat angles P-C4'-P energy: -3.132 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: 10 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -385.858046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.858046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.858046 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -123.822 Base-Backbone interact. energy: -0.003 local terms energy: -118.846714 where: bonds (distance) C4'-P energy: -20.528 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -36.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -394.709442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.709442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.709442 (E_RNA) where: Base-Base interactions energy: -270.520 where: short stacking energy: -123.661 Base-Backbone interact. energy: 0.358 local terms energy: -124.546767 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -25.186 flat angles P-C4'-P energy: -19.996 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: 3, replica: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -374.062640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.062640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.062640 (E_RNA) where: Base-Base interactions energy: -249.138 where: short stacking energy: -113.711 Base-Backbone interact. energy: -0.305 local terms energy: -124.619608 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -372.847231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.847231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.847231 (E_RNA) where: Base-Base interactions energy: -255.194 where: short stacking energy: -112.145 Base-Backbone interact. energy: -0.315 local terms energy: -117.337721 where: bonds (distance) C4'-P energy: -21.097 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -364.610323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.610323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.610323 (E_RNA) where: Base-Base interactions energy: -260.179 where: short stacking energy: -112.398 Base-Backbone interact. energy: -0.155 local terms energy: -104.276921 where: bonds (distance) C4'-P energy: -16.812 bonds (distance) P-C4' energy: -23.519 flat angles C4'-P-C4' energy: -20.413 flat angles P-C4'-P energy: -14.068 tors. eta vs tors. theta energy: -29.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -354.015299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.015299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.015299 (E_RNA) where: Base-Base interactions energy: -237.942 where: short stacking energy: -105.482 Base-Backbone interact. energy: -0.628 local terms energy: -115.445609 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -18.383 tors. eta vs tors. theta energy: -31.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -297.110013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.110013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.110013 (E_RNA) where: Base-Base interactions energy: -195.761 where: short stacking energy: -75.272 Base-Backbone interact. energy: 0.118 local terms energy: -101.466762 where: bonds (distance) C4'-P energy: -18.959 bonds (distance) P-C4' energy: -19.976 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -20.647 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: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -306.422852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.422852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.422852 (E_RNA) where: Base-Base interactions energy: -212.698 where: short stacking energy: -91.962 Base-Backbone interact. energy: -0.651 local terms energy: -93.073916 where: bonds (distance) C4'-P energy: -21.030 bonds (distance) P-C4' energy: -14.708 flat angles C4'-P-C4' energy: -18.684 flat angles P-C4'-P energy: -10.901 tors. eta vs tors. theta energy: -27.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -107.719949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.719949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.719949 (E_RNA) where: Base-Base interactions energy: -42.874 where: short stacking energy: -32.123 Base-Backbone interact. energy: 1.179 local terms energy: -66.024830 where: bonds (distance) C4'-P energy: -15.775 bonds (distance) P-C4' energy: -16.746 flat angles C4'-P-C4' energy: -21.267 flat angles P-C4'-P energy: -11.360 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: 10, replica: 5 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -114.917353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.917353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.917353 (E_RNA) where: Base-Base interactions energy: -45.013 where: short stacking energy: -45.013 Base-Backbone interact. energy: -1.367 local terms energy: -68.536633 where: bonds (distance) C4'-P energy: -14.114 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -21.916 flat angles P-C4'-P energy: -9.860 tors. eta vs tors. theta energy: -6.618 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: 10 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -383.605330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.605330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.605330 (E_RNA) where: Base-Base interactions energy: -260.188 where: short stacking energy: -115.868 Base-Backbone interact. energy: -0.003 local terms energy: -123.414093 where: bonds (distance) C4'-P energy: -21.060 bonds (distance) P-C4' energy: -20.954 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -392.728921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.728921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.728921 (E_RNA) where: Base-Base interactions energy: -267.901 where: short stacking energy: -121.580 Base-Backbone interact. energy: 0.685 local terms energy: -125.512708 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -38.565 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: 3 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -372.607830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.607830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.607830 (E_RNA) where: Base-Base interactions energy: -253.835 where: short stacking energy: -118.929 Base-Backbone interact. energy: -0.582 local terms energy: -118.190588 where: bonds (distance) C4'-P energy: -20.289 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -30.964 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: 4, replica: 7 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -366.103123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.103123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.103123 (E_RNA) where: Base-Base interactions energy: -252.848 where: short stacking energy: -114.884 Base-Backbone interact. energy: 0.233 local terms energy: -113.488076 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -22.529 flat angles P-C4'-P energy: -13.032 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -363.422260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.422260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.422260 (E_RNA) where: Base-Base interactions energy: -250.099 where: short stacking energy: -112.556 Base-Backbone interact. energy: -0.027 local terms energy: -113.296593 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.718 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -14.636 tors. eta vs tors. theta energy: -33.793 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: 4 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -360.053538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.053538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.053538 (E_RNA) where: Base-Base interactions energy: -247.378 where: short stacking energy: -109.642 Base-Backbone interact. energy: -0.012 local terms energy: -112.663470 where: bonds (distance) C4'-P energy: -19.547 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -31.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -302.494887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.494887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.494887 (E_RNA) where: Base-Base interactions energy: -202.063 where: short stacking energy: -86.717 Base-Backbone interact. energy: -0.339 local terms energy: -100.092619 where: bonds (distance) C4'-P energy: -19.382 bonds (distance) P-C4' energy: -20.517 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -13.442 tors. eta vs tors. theta energy: -25.690 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: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -323.495736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.495736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.495736 (E_RNA) where: Base-Base interactions energy: -225.338 where: short stacking energy: -88.508 Base-Backbone interact. energy: -0.476 local terms energy: -97.682412 where: bonds (distance) C4'-P energy: -23.671 bonds (distance) P-C4' energy: -14.568 flat angles C4'-P-C4' energy: -17.740 flat angles P-C4'-P energy: -13.372 tors. eta vs tors. theta energy: -28.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -122.528842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.528842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.528842 (E_RNA) where: Base-Base interactions energy: -52.052 where: short stacking energy: -36.636 Base-Backbone interact. energy: -1.669 local terms energy: -68.808313 where: bonds (distance) C4'-P energy: -12.800 bonds (distance) P-C4' energy: -21.024 flat angles C4'-P-C4' energy: -19.597 flat angles P-C4'-P energy: -13.366 tors. eta vs tors. theta energy: -2.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -109.803712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.803712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.803712 (E_RNA) where: Base-Base interactions energy: -43.903 where: short stacking energy: -31.317 Base-Backbone interact. energy: 0.255 local terms energy: -66.155706 where: bonds (distance) C4'-P energy: -18.175 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -14.724 flat angles P-C4'-P energy: -13.375 tors. eta vs tors. theta energy: 5.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -393.336382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.336382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.336382 (E_RNA) where: Base-Base interactions energy: -268.597 where: short stacking energy: -117.953 Base-Backbone interact. energy: -0.907 local terms energy: -123.832595 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -36.955 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: 10 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -391.854800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.854800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.854800 (E_RNA) where: Base-Base interactions energy: -266.820 where: short stacking energy: -110.979 Base-Backbone interact. energy: -0.654 local terms energy: -124.381361 where: bonds (distance) C4'-P energy: -17.684 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -17.860 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: 3, replica: 7 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -373.914330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.914330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.914330 (E_RNA) where: Base-Base interactions energy: -256.129 where: short stacking energy: -118.323 Base-Backbone interact. energy: 0.846 local terms energy: -118.630849 where: bonds (distance) C4'-P energy: -19.457 bonds (distance) P-C4' energy: -20.876 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -16.220 tors. eta vs tors. theta energy: -33.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -375.685279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.685279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.685279 (E_RNA) where: Base-Base interactions energy: -259.468 where: short stacking energy: -112.855 Base-Backbone interact. energy: -0.102 local terms energy: -116.115946 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -32.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -363.433675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.433675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.433675 (E_RNA) where: Base-Base interactions energy: -246.137 where: short stacking energy: -115.691 Base-Backbone interact. energy: -0.747 local terms energy: -116.549277 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -16.361 tors. eta vs tors. theta energy: -37.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -353.725194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.725194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.725194 (E_RNA) where: Base-Base interactions energy: -239.978 where: short stacking energy: -108.210 Base-Backbone interact. energy: -0.699 local terms energy: -113.048398 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -20.687 flat angles P-C4'-P energy: -13.973 tors. eta vs tors. theta energy: -33.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -340.978998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.978998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.978998 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -112.966 Base-Backbone interact. energy: -0.018 local terms energy: -103.474672 where: bonds (distance) C4'-P energy: -16.366 bonds (distance) P-C4' energy: -19.238 flat angles C4'-P-C4' energy: -21.292 flat angles P-C4'-P energy: -17.038 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -302.567589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.567589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.567589 (E_RNA) where: Base-Base interactions energy: -194.531 where: short stacking energy: -94.000 Base-Backbone interact. energy: -0.683 local terms energy: -107.353729 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -23.770 flat angles P-C4'-P energy: -12.498 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: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -111.660273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.660273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.660273 (E_RNA) where: Base-Base interactions energy: -37.723 where: short stacking energy: -36.718 Base-Backbone interact. energy: -0.122 local terms energy: -73.815079 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -3.415 tors. eta vs tors. theta energy: -3.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -100.631057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.631057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.631057 (E_RNA) where: Base-Base interactions energy: -43.221 where: short stacking energy: -24.127 Base-Backbone interact. energy: 1.837 local terms energy: -59.247400 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -16.039 flat angles P-C4'-P energy: -2.659 tors. eta vs tors. theta energy: 1.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -386.968743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968743 (E_RNA) where: Base-Base interactions energy: -261.738 where: short stacking energy: -114.335 Base-Backbone interact. energy: -0.014 local terms energy: -125.216204 where: bonds (distance) C4'-P energy: -21.225 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.894 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -36.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -391.713600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.713600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.713600 (E_RNA) where: Base-Base interactions energy: -276.690 where: short stacking energy: -128.989 Base-Backbone interact. energy: -0.001 local terms energy: -115.022537 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -18.960 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -37.085 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: 10 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -382.929528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.929528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.929528 (E_RNA) where: Base-Base interactions energy: -268.515 where: short stacking energy: -123.862 Base-Backbone interact. energy: -0.844 local terms energy: -113.570470 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -12.018 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -19.874 tors. eta vs tors. theta energy: -36.409 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: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -383.225470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.225470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.225470 (E_RNA) where: Base-Base interactions energy: -256.606 where: short stacking energy: -116.756 Base-Backbone interact. energy: -0.225 local terms energy: -126.394068 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -21.725 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -17.120 tors. eta vs tors. theta energy: -35.889 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: 3 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -355.366287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.366287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.366287 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -106.856 Base-Backbone interact. energy: -0.011 local terms energy: -116.668530 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -20.247 flat angles C4'-P-C4' energy: -25.572 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -35.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -355.777516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.777516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.777516 (E_RNA) where: Base-Base interactions energy: -240.540 where: short stacking energy: -102.857 Base-Backbone interact. energy: -0.006 local terms energy: -115.231359 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -14.776 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -331.918292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.918292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.918292 (E_RNA) where: Base-Base interactions energy: -217.882 where: short stacking energy: -108.387 Base-Backbone interact. energy: -0.002 local terms energy: -114.034341 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -20.719 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -31.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -307.398169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.398169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.398169 (E_RNA) where: Base-Base interactions energy: -208.581 where: short stacking energy: -85.981 Base-Backbone interact. energy: -0.667 local terms energy: -98.150270 where: bonds (distance) C4'-P energy: -9.140 bonds (distance) P-C4' energy: -21.384 flat angles C4'-P-C4' energy: -21.739 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -28.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -117.221175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.221175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.221175 (E_RNA) where: Base-Base interactions energy: -50.437 where: short stacking energy: -30.784 Base-Backbone interact. energy: 0.432 local terms energy: -67.215986 where: bonds (distance) C4'-P energy: -16.629 bonds (distance) P-C4' energy: -19.933 flat angles C4'-P-C4' energy: -16.013 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: 2.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -110.132434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.132434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.132434 (E_RNA) where: Base-Base interactions energy: -38.076 where: short stacking energy: -37.536 Base-Backbone interact. energy: -0.553 local terms energy: -71.503998 where: bonds (distance) C4'-P energy: -18.352 bonds (distance) P-C4' energy: -19.002 flat angles C4'-P-C4' energy: -16.030 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -388.933631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.933631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.933631 (E_RNA) where: Base-Base interactions energy: -262.576 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.101 local terms energy: -126.255723 where: bonds (distance) C4'-P energy: -21.418 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -381.511093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.511093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.511093 (E_RNA) where: Base-Base interactions energy: -259.144 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.155 local terms energy: -122.212354 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -24.627 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -14.410 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: 4 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -369.825860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.825860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.825860 (E_RNA) where: Base-Base interactions energy: -250.902 where: short stacking energy: -115.631 Base-Backbone interact. energy: -0.029 local terms energy: -118.894657 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -20.563 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -358.992961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.992961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.992961 (E_RNA) where: Base-Base interactions energy: -245.452 where: short stacking energy: -104.311 Base-Backbone interact. energy: 0.437 local terms energy: -113.977237 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -20.340 tors. eta vs tors. theta energy: -32.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -374.414349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.414349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.414349 (E_RNA) where: Base-Base interactions energy: -249.365 where: short stacking energy: -111.612 Base-Backbone interact. energy: -0.158 local terms energy: -124.891654 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -24.044 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -34.021 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: 6, replica: 9 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -357.884751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.884751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.884751 (E_RNA) where: Base-Base interactions energy: -248.440 where: short stacking energy: -109.209 Base-Backbone interact. energy: 0.207 local terms energy: -109.652146 where: bonds (distance) C4'-P energy: -21.849 bonds (distance) P-C4' energy: -22.212 flat angles C4'-P-C4' energy: -19.095 flat angles P-C4'-P energy: -13.593 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: 7, replica: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -322.643078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.643078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.643078 (E_RNA) where: Base-Base interactions energy: -211.746 where: short stacking energy: -103.102 Base-Backbone interact. energy: -0.072 local terms energy: -110.824569 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -17.853 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -31.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -287.079248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.079248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.079248 (E_RNA) where: Base-Base interactions energy: -189.648 where: short stacking energy: -82.124 Base-Backbone interact. energy: -0.026 local terms energy: -97.405382 where: bonds (distance) C4'-P energy: -14.175 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -25.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -104.047959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.047959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.047959 (E_RNA) where: Base-Base interactions energy: -40.451 where: short stacking energy: -32.569 Base-Backbone interact. energy: 1.104 local terms energy: -64.701077 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -4.544 tors. eta vs tors. theta energy: 3.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -107.851850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.851850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.851850 (E_RNA) where: Base-Base interactions energy: -36.200 where: short stacking energy: -22.998 Base-Backbone interact. energy: -0.340 local terms energy: -71.311414 where: bonds (distance) C4'-P energy: -13.189 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -19.442 flat angles P-C4'-P energy: -13.599 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: 1, replica: 7 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -391.308821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.308821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.308821 (E_RNA) where: Base-Base interactions energy: -258.641 where: short stacking energy: -118.293 Base-Backbone interact. energy: -0.265 local terms energy: -132.402664 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -18.044 tors. eta vs tors. theta energy: -35.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -385.505628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.505628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.505628 (E_RNA) where: Base-Base interactions energy: -258.101 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.199 local terms energy: -127.205510 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -25.987 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -377.744624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.744624 (E_RNA) where: Base-Base interactions energy: -258.277 where: short stacking energy: -120.477 Base-Backbone interact. energy: -0.082 local terms energy: -119.385897 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -19.038 flat angles C4'-P-C4' energy: -24.759 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -35.350 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: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -374.025665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.025665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.025665 (E_RNA) where: Base-Base interactions energy: -257.363 where: short stacking energy: -118.667 Base-Backbone interact. energy: -0.314 local terms energy: -116.348816 where: bonds (distance) C4'-P energy: -16.281 bonds (distance) P-C4' energy: -22.765 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -362.789050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.789050 (E_RNA) where: Base-Base interactions energy: -247.506 where: short stacking energy: -108.723 Base-Backbone interact. energy: -0.001 local terms energy: -115.282442 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -21.388 flat angles C4'-P-C4' energy: -23.642 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -35.572 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: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -323.119913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.119913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.119913 (E_RNA) where: Base-Base interactions energy: -216.106 where: short stacking energy: -98.712 Base-Backbone interact. energy: -1.053 local terms energy: -105.960778 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -19.922 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -29.800 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: 7, replica: 9 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -339.438234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.438234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.438234 (E_RNA) where: Base-Base interactions energy: -234.688 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.053 local terms energy: -104.697327 where: bonds (distance) C4'-P energy: -17.938 bonds (distance) P-C4' energy: -19.948 flat angles C4'-P-C4' energy: -22.256 flat angles P-C4'-P energy: -12.440 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -318.147004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.147004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.147004 (E_RNA) where: Base-Base interactions energy: -219.128 where: short stacking energy: -91.019 Base-Backbone interact. energy: 0.853 local terms energy: -99.871760 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -19.404 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -30.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -110.761635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.761635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.761635 (E_RNA) where: Base-Base interactions energy: -44.670 where: short stacking energy: -44.670 Base-Backbone interact. energy: -0.125 local terms energy: -65.966399 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -20.396 flat angles C4'-P-C4' energy: -12.794 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -7.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -103.274258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.274258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.274258 (E_RNA) where: Base-Base interactions energy: -32.798 where: short stacking energy: -30.801 Base-Backbone interact. energy: -1.152 local terms energy: -69.324375 where: bonds (distance) C4'-P energy: -15.461 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -19.235 flat angles P-C4'-P energy: -11.191 tors. eta vs tors. theta energy: -1.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -391.809338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.809338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.809338 (E_RNA) where: Base-Base interactions energy: -267.315 where: short stacking energy: -123.408 Base-Backbone interact. energy: -0.027 local terms energy: -124.467187 where: bonds (distance) C4'-P energy: -23.373 bonds (distance) P-C4' energy: -21.229 flat angles C4'-P-C4' energy: -26.090 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -36.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -384.545366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.545366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.545366 (E_RNA) where: Base-Base interactions energy: -263.920 where: short stacking energy: -123.633 Base-Backbone interact. energy: -0.195 local terms energy: -120.431009 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -376.459729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.459729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.459729 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -109.545 Base-Backbone interact. energy: -0.005 local terms energy: -123.372801 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -22.042 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -33.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -369.658050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.658050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.658050 (E_RNA) where: Base-Base interactions energy: -249.780 where: short stacking energy: -106.373 Base-Backbone interact. energy: 0.342 local terms energy: -120.220038 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -26.065 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -32.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -363.393754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.393754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.393754 (E_RNA) where: Base-Base interactions energy: -245.111 where: short stacking energy: -110.750 Base-Backbone interact. energy: 0.325 local terms energy: -118.607363 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -23.965 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -29.819 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: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -356.649463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.649463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.649463 (E_RNA) where: Base-Base interactions energy: -243.298 where: short stacking energy: -103.600 Base-Backbone interact. energy: -0.015 local terms energy: -113.335693 where: bonds (distance) C4'-P energy: -21.460 bonds (distance) P-C4' energy: -23.810 flat angles C4'-P-C4' energy: -18.129 flat angles P-C4'-P energy: -15.508 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -342.996937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.996937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.996937 (E_RNA) where: Base-Base interactions energy: -233.142 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.159 local terms energy: -109.695518 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -18.180 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -30.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -299.964426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.964426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.964426 (E_RNA) where: Base-Base interactions energy: -203.892 where: short stacking energy: -92.096 Base-Backbone interact. energy: -0.005 local terms energy: -96.067601 where: bonds (distance) C4'-P energy: -19.047 bonds (distance) P-C4' energy: -18.655 flat angles C4'-P-C4' energy: -17.557 flat angles P-C4'-P energy: -14.300 tors. eta vs tors. theta energy: -26.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -137.077847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.077847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.077847 (E_RNA) where: Base-Base interactions energy: -51.154 where: short stacking energy: -46.673 Base-Backbone interact. energy: 0.449 local terms energy: -86.372760 where: bonds (distance) C4'-P energy: -15.597 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -17.655 flat angles P-C4'-P energy: -13.820 tors. eta vs tors. theta energy: -17.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -103.208175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.208175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.208175 (E_RNA) where: Base-Base interactions energy: -38.176 where: short stacking energy: -33.284 Base-Backbone interact. energy: 0.287 local terms energy: -65.319336 where: bonds (distance) C4'-P energy: -21.395 bonds (distance) P-C4' energy: -23.379 flat angles C4'-P-C4' energy: -6.544 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: 0.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -386.170524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.170524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.170524 (E_RNA) where: Base-Base interactions energy: -263.460 where: short stacking energy: -112.265 Base-Backbone interact. energy: -0.455 local terms energy: -122.255696 where: bonds (distance) C4'-P energy: -22.230 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -33.707 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: 2, replica: 4 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -378.635185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.635185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.635185 (E_RNA) where: Base-Base interactions energy: -252.173 where: short stacking energy: -111.635 Base-Backbone interact. energy: -0.655 local terms energy: -125.807503 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -17.151 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: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -379.800691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.800691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.800691 (E_RNA) where: Base-Base interactions energy: -257.296 where: short stacking energy: -112.127 Base-Backbone interact. energy: -0.156 local terms energy: -122.348400 where: bonds (distance) C4'-P energy: -26.458 bonds (distance) P-C4' energy: -20.677 flat angles C4'-P-C4' energy: -23.301 flat angles P-C4'-P energy: -16.706 tors. eta vs tors. theta energy: -35.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -355.698320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.698320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.698320 (E_RNA) where: Base-Base interactions energy: -242.653 where: short stacking energy: -110.137 Base-Backbone interact. energy: -0.489 local terms energy: -112.557084 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -18.507 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -19.584 tors. eta vs tors. theta energy: -32.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -353.301474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.301474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.301474 (E_RNA) where: Base-Base interactions energy: -247.428 where: short stacking energy: -103.916 Base-Backbone interact. energy: -0.029 local terms energy: -105.844366 where: bonds (distance) C4'-P energy: -17.733 bonds (distance) P-C4' energy: -16.910 flat angles C4'-P-C4' energy: -24.861 flat angles P-C4'-P energy: -11.914 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -350.690469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.690469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.690469 (E_RNA) where: Base-Base interactions energy: -242.391 where: short stacking energy: -106.400 Base-Backbone interact. energy: 0.128 local terms energy: -108.427299 where: bonds (distance) C4'-P energy: -16.940 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -21.480 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -28.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -337.595384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.595384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.595384 (E_RNA) where: Base-Base interactions energy: -233.070 where: short stacking energy: -104.460 Base-Backbone interact. energy: -0.050 local terms energy: -104.474626 where: bonds (distance) C4'-P energy: -13.411 bonds (distance) P-C4' energy: -16.779 flat angles C4'-P-C4' energy: -22.638 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -32.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -311.752231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.752231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.752231 (E_RNA) where: Base-Base interactions energy: -201.270 where: short stacking energy: -92.623 Base-Backbone interact. energy: 0.880 local terms energy: -111.361797 where: bonds (distance) C4'-P energy: -22.257 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -12.345 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -110.860404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.860404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.860404 (E_RNA) where: Base-Base interactions energy: -35.760 where: short stacking energy: -35.673 Base-Backbone interact. energy: 0.037 local terms energy: -75.137701 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -20.953 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -11.835 tors. eta vs tors. theta energy: 0.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -107.607056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.607056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.607056 (E_RNA) where: Base-Base interactions energy: -37.463 where: short stacking energy: -27.913 Base-Backbone interact. energy: -0.601 local terms energy: -69.543280 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -22.558 flat angles C4'-P-C4' energy: -16.460 flat angles P-C4'-P energy: -7.688 tors. eta vs tors. theta energy: 2.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -391.977010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.977010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.977010 (E_RNA) where: Base-Base interactions energy: -274.904 where: short stacking energy: -119.993 Base-Backbone interact. energy: -0.072 local terms energy: -117.000983 where: bonds (distance) C4'-P energy: -14.837 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -390.888210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.888210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.888210 (E_RNA) where: Base-Base interactions energy: -267.824 where: short stacking energy: -120.793 Base-Backbone interact. energy: -0.604 local terms energy: -122.460149 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -23.459 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -18.724 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: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -373.365391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.365391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.365391 (E_RNA) where: Base-Base interactions energy: -259.637 where: short stacking energy: -112.259 Base-Backbone interact. energy: -0.101 local terms energy: -113.627313 where: bonds (distance) C4'-P energy: -22.135 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -361.685407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.685407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.685407 (E_RNA) where: Base-Base interactions energy: -247.608 where: short stacking energy: -111.288 Base-Backbone interact. energy: -0.184 local terms energy: -113.892891 where: bonds (distance) C4'-P energy: -20.319 bonds (distance) P-C4' energy: -22.854 flat angles C4'-P-C4' energy: -21.487 flat angles P-C4'-P energy: -12.261 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: 5, replica: 2 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -380.537693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.537693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.537693 (E_RNA) where: Base-Base interactions energy: -258.819 where: short stacking energy: -118.624 Base-Backbone interact. energy: -0.616 local terms energy: -121.103624 where: bonds (distance) C4'-P energy: -23.005 bonds (distance) P-C4' energy: -22.105 flat angles C4'-P-C4' energy: -21.455 flat angles P-C4'-P energy: -17.158 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: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -359.805238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.805238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.805238 (E_RNA) where: Base-Base interactions energy: -248.351 where: short stacking energy: -107.500 Base-Backbone interact. energy: -1.849 local terms energy: -109.605225 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -19.062 flat angles C4'-P-C4' energy: -22.958 flat angles P-C4'-P energy: -12.055 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: 7, replica: 9 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -307.791654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.791654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.791654 (E_RNA) where: Base-Base interactions energy: -206.865 where: short stacking energy: -87.852 Base-Backbone interact. energy: -0.097 local terms energy: -100.829397 where: bonds (distance) C4'-P energy: -17.174 bonds (distance) P-C4' energy: -17.253 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -27.201 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: 8 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -318.821618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.821618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.821618 (E_RNA) where: Base-Base interactions energy: -216.205 where: short stacking energy: -92.631 Base-Backbone interact. energy: 1.536 local terms energy: -104.153486 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -19.358 flat angles C4'-P-C4' energy: -19.637 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -29.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -109.825020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.825020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.825020 (E_RNA) where: Base-Base interactions energy: -38.982 where: short stacking energy: -36.116 Base-Backbone interact. energy: -0.955 local terms energy: -69.888131 where: bonds (distance) C4'-P energy: -11.973 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -3.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -124.248284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.248284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.248284 (E_RNA) where: Base-Base interactions energy: -56.062 where: short stacking energy: -50.819 Base-Backbone interact. energy: -0.504 local terms energy: -67.682515 where: bonds (distance) C4'-P energy: -13.393 bonds (distance) P-C4' energy: -18.937 flat angles C4'-P-C4' energy: -18.160 flat angles P-C4'-P energy: -5.906 tors. eta vs tors. theta energy: -11.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -390.335829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.335829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.335829 (E_RNA) where: Base-Base interactions energy: -263.710 where: short stacking energy: -117.734 Base-Backbone interact. energy: -0.262 local terms energy: -126.364186 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -24.713 flat angles C4'-P-C4' energy: -20.986 flat angles P-C4'-P energy: -20.375 tors. eta vs tors. theta energy: -37.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -385.948756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948756 (E_RNA) where: Base-Base interactions energy: -265.649 where: short stacking energy: -114.751 Base-Backbone interact. energy: -0.002 local terms energy: -120.297209 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -23.314 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -15.807 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: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -373.158909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.158909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.158909 (E_RNA) where: Base-Base interactions energy: -259.621 where: short stacking energy: -109.655 Base-Backbone interact. energy: -0.178 local terms energy: -113.359014 where: bonds (distance) C4'-P energy: -19.441 bonds (distance) P-C4' energy: -18.345 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -32.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -379.486484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.486484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.486484 (E_RNA) where: Base-Base interactions energy: -259.395 where: short stacking energy: -125.008 Base-Backbone interact. energy: -0.050 local terms energy: -120.041005 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -357.260592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.260592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.260592 (E_RNA) where: Base-Base interactions energy: -234.761 where: short stacking energy: -103.818 Base-Backbone interact. energy: 0.348 local terms energy: -122.847866 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -25.081 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -30.963 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: 9 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -342.675770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.675770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.675770 (E_RNA) where: Base-Base interactions energy: -237.705 where: short stacking energy: -101.809 Base-Backbone interact. energy: -0.795 local terms energy: -104.175905 where: bonds (distance) C4'-P energy: -11.333 bonds (distance) P-C4' energy: -20.349 flat angles C4'-P-C4' energy: -25.016 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -344.559133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.559133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.559133 (E_RNA) where: Base-Base interactions energy: -235.823 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.005 local terms energy: -108.730863 where: bonds (distance) C4'-P energy: -19.290 bonds (distance) P-C4' energy: -17.817 flat angles C4'-P-C4' energy: -22.693 flat angles P-C4'-P energy: -14.079 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: 8, replica: 8 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -344.385189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.385189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.385189 (E_RNA) where: Base-Base interactions energy: -232.573 where: short stacking energy: -102.326 Base-Backbone interact. energy: -0.001 local terms energy: -111.810717 where: bonds (distance) C4'-P energy: -15.746 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -14.115 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: 9, replica: 1 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -111.953663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.953663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.953663 (E_RNA) where: Base-Base interactions energy: -48.804 where: short stacking energy: -43.058 Base-Backbone interact. energy: -0.434 local terms energy: -62.715636 where: bonds (distance) C4'-P energy: -16.294 bonds (distance) P-C4' energy: -13.669 flat angles C4'-P-C4' energy: -19.542 flat angles P-C4'-P energy: -11.533 tors. eta vs tors. theta energy: -1.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -115.100281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.100281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.100281 (E_RNA) where: Base-Base interactions energy: -38.442 where: short stacking energy: -38.206 Base-Backbone interact. energy: -0.398 local terms energy: -76.260222 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -17.982 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -3.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -392.448395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.448395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.448395 (E_RNA) where: Base-Base interactions energy: -270.107 where: short stacking energy: -116.319 Base-Backbone interact. energy: -0.131 local terms energy: -122.210250 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -34.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -388.980059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.980059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.980059 (E_RNA) where: Base-Base interactions energy: -263.368 where: short stacking energy: -120.685 Base-Backbone interact. energy: -0.047 local terms energy: -125.565151 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -24.930 flat angles C4'-P-C4' energy: -21.544 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -372.740484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.740484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.740484 (E_RNA) where: Base-Base interactions energy: -253.617 where: short stacking energy: -113.750 Base-Backbone interact. energy: -0.330 local terms energy: -118.793463 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -23.584 flat angles P-C4'-P energy: -17.851 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: 4, replica: 10 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -379.854500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.854500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.854500 (E_RNA) where: Base-Base interactions energy: -261.777 where: short stacking energy: -116.775 Base-Backbone interact. energy: -0.294 local terms energy: -117.783781 where: bonds (distance) C4'-P energy: -12.877 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -20.450 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -37.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -363.783847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.783847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.783847 (E_RNA) where: Base-Base interactions energy: -252.454 where: short stacking energy: -106.891 Base-Backbone interact. energy: -0.122 local terms energy: -111.207416 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -18.605 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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -348.238229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.238229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.238229 (E_RNA) where: Base-Base interactions energy: -234.029 where: short stacking energy: -111.058 Base-Backbone interact. energy: -0.228 local terms energy: -113.981101 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -16.456 tors. eta vs tors. theta energy: -31.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -352.510552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.510552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.510552 (E_RNA) where: Base-Base interactions energy: -238.693 where: short stacking energy: -104.659 Base-Backbone interact. energy: -0.215 local terms energy: -113.602568 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -14.272 flat angles C4'-P-C4' energy: -24.977 flat angles P-C4'-P energy: -18.716 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: 8, replica: 6 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -336.897476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.897476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.897476 (E_RNA) where: Base-Base interactions energy: -233.051 where: short stacking energy: -96.639 Base-Backbone interact. energy: -0.060 local terms energy: -103.786280 where: bonds (distance) C4'-P energy: -19.320 bonds (distance) P-C4' energy: -13.215 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -30.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -107.039548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.039548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.039548 (E_RNA) where: Base-Base interactions energy: -34.823 where: short stacking energy: -34.823 Base-Backbone interact. energy: -0.204 local terms energy: -72.013081 where: bonds (distance) C4'-P energy: -18.770 bonds (distance) P-C4' energy: -18.983 flat angles C4'-P-C4' energy: -19.259 flat angles P-C4'-P energy: -5.816 tors. eta vs tors. theta energy: -9.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -105.426877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.426877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.426877 (E_RNA) where: Base-Base interactions energy: -38.662 where: short stacking energy: -36.537 Base-Backbone interact. energy: 0.052 local terms energy: -66.816906 where: bonds (distance) C4'-P energy: -16.567 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -19.066 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: 2.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -395.597850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.597850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.597850 (E_RNA) where: Base-Base interactions energy: -270.207 where: short stacking energy: -121.599 Base-Backbone interact. energy: -0.035 local terms energy: -125.356083 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -14.557 tors. eta vs tors. theta energy: -38.269 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: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -380.404580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.404580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.404580 (E_RNA) where: Base-Base interactions energy: -258.272 where: short stacking energy: -114.499 Base-Backbone interact. energy: -0.631 local terms energy: -121.502133 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -21.054 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -36.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -374.750260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.750260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.750260 (E_RNA) where: Base-Base interactions energy: -247.928 where: short stacking energy: -109.937 Base-Backbone interact. energy: -0.004 local terms energy: -126.818674 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -36.210 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -376.883817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.883817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.883817 (E_RNA) where: Base-Base interactions energy: -246.332 where: short stacking energy: -112.548 Base-Backbone interact. energy: -0.407 local terms energy: -130.145175 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -380.645233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.645233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.645233 (E_RNA) where: Base-Base interactions energy: -258.784 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.051 local terms energy: -121.809627 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -17.763 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -353.017623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.017623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.017623 (E_RNA) where: Base-Base interactions energy: -239.571 where: short stacking energy: -106.147 Base-Backbone interact. energy: -0.015 local terms energy: -113.431448 where: bonds (distance) C4'-P energy: -17.036 bonds (distance) P-C4' energy: -23.181 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -32.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -345.614049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.614049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.614049 (E_RNA) where: Base-Base interactions energy: -239.886 where: short stacking energy: -106.622 Base-Backbone interact. energy: -0.128 local terms energy: -105.599968 where: bonds (distance) C4'-P energy: -14.149 bonds (distance) P-C4' energy: -19.245 flat angles C4'-P-C4' energy: -24.105 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -33.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -327.870408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.870408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.870408 (E_RNA) where: Base-Base interactions energy: -225.320 where: short stacking energy: -106.677 Base-Backbone interact. energy: -0.113 local terms energy: -102.437610 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -21.534 flat angles P-C4'-P energy: -16.642 tors. eta vs tors. theta energy: -23.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -120.874270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.874270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.874270 (E_RNA) where: Base-Base interactions energy: -42.047 where: short stacking energy: -39.603 Base-Backbone interact. energy: -0.055 local terms energy: -78.772417 where: bonds (distance) C4'-P energy: -13.310 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -12.279 tors. eta vs tors. theta energy: -10.313 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: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -104.020563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.020563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.020563 (E_RNA) where: Base-Base interactions energy: -43.335 where: short stacking energy: -37.279 Base-Backbone interact. energy: -0.089 local terms energy: -60.596914 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -14.682 flat angles C4'-P-C4' energy: -17.988 flat angles P-C4'-P energy: -9.924 tors. eta vs tors. theta energy: 2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -395.505148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.505148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.505148 (E_RNA) where: Base-Base interactions energy: -266.669 where: short stacking energy: -117.925 Base-Backbone interact. energy: -0.001 local terms energy: -128.835139 where: bonds (distance) C4'-P energy: -24.243 bonds (distance) P-C4' energy: -25.553 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -382.970743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.970743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.970743 (E_RNA) where: Base-Base interactions energy: -264.675 where: short stacking energy: -118.851 Base-Backbone interact. energy: -0.031 local terms energy: -118.265399 where: bonds (distance) C4'-P energy: -19.908 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -31.934 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: 432 Temperature: 1.000000 Total energy: -378.249140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.249140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.249140 (E_RNA) where: Base-Base interactions energy: -259.019 where: short stacking energy: -120.261 Base-Backbone interact. energy: -0.002 local terms energy: -119.227413 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -31.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -369.374758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.374758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.374758 (E_RNA) where: Base-Base interactions energy: -250.933 where: short stacking energy: -112.890 Base-Backbone interact. energy: -2.058 local terms energy: -116.383887 where: bonds (distance) C4'-P energy: -16.840 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -24.717 flat angles P-C4'-P energy: -16.231 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: 5, replica: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -357.527390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.527390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.527390 (E_RNA) where: Base-Base interactions energy: -246.127 where: short stacking energy: -104.203 Base-Backbone interact. energy: -0.153 local terms energy: -111.247680 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -21.576 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -347.238265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.238265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.238265 (E_RNA) where: Base-Base interactions energy: -234.084 where: short stacking energy: -96.170 Base-Backbone interact. energy: -0.089 local terms energy: -113.064766 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -20.220 flat angles C4'-P-C4' energy: -19.913 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -31.977 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: 6 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -352.481317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.481317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.481317 (E_RNA) where: Base-Base interactions energy: -241.465 where: short stacking energy: -110.909 Base-Backbone interact. energy: -0.084 local terms energy: -110.931994 where: bonds (distance) C4'-P energy: -15.928 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -22.849 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -32.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -335.991903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.991903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.991903 (E_RNA) where: Base-Base interactions energy: -230.206 where: short stacking energy: -105.702 Base-Backbone interact. energy: -0.128 local terms energy: -105.658617 where: bonds (distance) C4'-P energy: -20.285 bonds (distance) P-C4' energy: -18.979 flat angles C4'-P-C4' energy: -22.840 flat angles P-C4'-P energy: -9.612 tors. eta vs tors. theta energy: -33.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -114.030961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.030961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.030961 (E_RNA) where: Base-Base interactions energy: -45.062 where: short stacking energy: -42.215 Base-Backbone interact. energy: -0.522 local terms energy: -68.446966 where: bonds (distance) C4'-P energy: -21.217 bonds (distance) P-C4' energy: -18.357 flat angles C4'-P-C4' energy: -15.386 flat angles P-C4'-P energy: -10.449 tors. eta vs tors. theta energy: -3.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -134.373058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.373058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.373058 (E_RNA) where: Base-Base interactions energy: -58.528 where: short stacking energy: -46.755 Base-Backbone interact. energy: -0.082 local terms energy: -75.763424 where: bonds (distance) C4'-P energy: -19.053 bonds (distance) P-C4' energy: -20.121 flat angles C4'-P-C4' energy: -12.121 flat angles P-C4'-P energy: -16.024 tors. eta vs tors. theta energy: -8.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -385.250519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.250519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.250519 (E_RNA) where: Base-Base interactions energy: -263.265 where: short stacking energy: -111.115 Base-Backbone interact. energy: -0.240 local terms energy: -121.746125 where: bonds (distance) C4'-P energy: -16.191 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -35.655 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -388.601903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.601903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.601903 (E_RNA) where: Base-Base interactions energy: -267.161 where: short stacking energy: -117.858 Base-Backbone interact. energy: -0.009 local terms energy: -121.432179 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -33.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -387.246344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.246344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.246344 (E_RNA) where: Base-Base interactions energy: -263.872 where: short stacking energy: -120.057 Base-Backbone interact. energy: -0.001 local terms energy: -123.372451 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -17.008 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -381.163825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.163825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.163825 (E_RNA) where: Base-Base interactions energy: -257.242 where: short stacking energy: -115.307 Base-Backbone interact. energy: -0.265 local terms energy: -123.656704 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -22.480 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -17.498 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: 5, replica: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -343.192536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.192536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.192536 (E_RNA) where: Base-Base interactions energy: -232.008 where: short stacking energy: -96.878 Base-Backbone interact. energy: -0.077 local terms energy: -111.107615 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -12.628 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: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -343.359459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.359459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.359459 (E_RNA) where: Base-Base interactions energy: -232.842 where: short stacking energy: -99.531 Base-Backbone interact. energy: -0.215 local terms energy: -110.303171 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -22.587 flat angles P-C4'-P energy: -16.687 tors. eta vs tors. theta energy: -28.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -333.066502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.066502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.066502 (E_RNA) where: Base-Base interactions energy: -229.431 where: short stacking energy: -103.371 Base-Backbone interact. energy: -0.023 local terms energy: -103.612924 where: bonds (distance) C4'-P energy: -19.435 bonds (distance) P-C4' energy: -12.977 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -31.904 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: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -336.409296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.409296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.409296 (E_RNA) where: Base-Base interactions energy: -237.275 where: short stacking energy: -102.230 Base-Backbone interact. energy: -0.470 local terms energy: -98.663557 where: bonds (distance) C4'-P energy: -12.687 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -14.151 tors. eta vs tors. theta energy: -30.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -116.848972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.848972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.848972 (E_RNA) where: Base-Base interactions energy: -44.970 where: short stacking energy: -44.970 Base-Backbone interact. energy: -0.218 local terms energy: -71.661685 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -13.582 flat angles P-C4'-P energy: -13.153 tors. eta vs tors. theta energy: -4.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -108.151188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.151188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.151188 (E_RNA) where: Base-Base interactions energy: -34.069 where: short stacking energy: -30.091 Base-Backbone interact. energy: -0.178 local terms energy: -73.904067 where: bonds (distance) C4'-P energy: -13.840 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -17.777 flat angles P-C4'-P energy: -13.216 tors. eta vs tors. theta energy: -4.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -389.696127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.696127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.696127 (E_RNA) where: Base-Base interactions energy: -265.843 where: short stacking energy: -125.220 Base-Backbone interact. energy: -0.054 local terms energy: -123.799299 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -27.321 flat angles P-C4'-P energy: -16.579 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: 2, replica: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -389.104834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.104834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.104834 (E_RNA) where: Base-Base interactions energy: -260.006 where: short stacking energy: -114.688 Base-Backbone interact. energy: -0.003 local terms energy: -129.095799 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -21.914 flat angles C4'-P-C4' energy: -26.671 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -374.037219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.037219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.037219 (E_RNA) where: Base-Base interactions energy: -247.847 where: short stacking energy: -110.792 Base-Backbone interact. energy: -0.123 local terms energy: -126.067371 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -35.065 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: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -371.325854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.325854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.325854 (E_RNA) where: Base-Base interactions energy: -249.994 where: short stacking energy: -105.460 Base-Backbone interact. energy: -0.690 local terms energy: -120.641491 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -21.304 flat angles C4'-P-C4' energy: -25.954 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -34.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -334.361113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.361113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.361113 (E_RNA) where: Base-Base interactions energy: -224.744 where: short stacking energy: -111.424 Base-Backbone interact. energy: -0.022 local terms energy: -109.595077 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -24.127 flat angles P-C4'-P energy: -11.737 tors. eta vs tors. theta energy: -28.249 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: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -340.024768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.024768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.024768 (E_RNA) where: Base-Base interactions energy: -236.391 where: short stacking energy: -104.281 Base-Backbone interact. energy: -0.467 local terms energy: -103.167268 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -8.177 flat angles C4'-P-C4' energy: -26.737 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -348.017620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.017620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.017620 (E_RNA) where: Base-Base interactions energy: -233.303 where: short stacking energy: -107.094 Base-Backbone interact. energy: -0.096 local terms energy: -114.618653 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -23.468 flat angles C4'-P-C4' energy: -23.749 flat angles P-C4'-P energy: -14.741 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -295.197078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.197078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.197078 (E_RNA) where: Base-Base interactions energy: -201.049 where: short stacking energy: -91.738 Base-Backbone interact. energy: 1.011 local terms energy: -95.158784 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -16.933 flat angles C4'-P-C4' energy: -24.381 flat angles P-C4'-P energy: -11.206 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: 9, replica: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -117.009741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.009741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.009741 (E_RNA) where: Base-Base interactions energy: -42.902 where: short stacking energy: -33.726 Base-Backbone interact. energy: -0.397 local terms energy: -73.710608 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -13.179 flat angles P-C4'-P energy: -11.900 tors. eta vs tors. theta energy: -1.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -102.455873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.455873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.455873 (E_RNA) where: Base-Base interactions energy: -46.768 where: short stacking energy: -26.533 Base-Backbone interact. energy: 1.709 local terms energy: -57.397537 where: bonds (distance) C4'-P energy: -10.894 bonds (distance) P-C4' energy: -21.924 flat angles C4'-P-C4' energy: -15.947 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: 2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -389.999478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.999478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.999478 (E_RNA) where: Base-Base interactions energy: -260.667 where: short stacking energy: -116.737 Base-Backbone interact. energy: -0.101 local terms energy: -129.231941 where: bonds (distance) C4'-P energy: -25.094 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -24.121 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -36.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -389.027451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.027451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.027451 (E_RNA) where: Base-Base interactions energy: -264.959 where: short stacking energy: -114.883 Base-Backbone interact. energy: -0.002 local terms energy: -124.066630 where: bonds (distance) C4'-P energy: -21.894 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -24.418 flat angles P-C4'-P energy: -19.664 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -378.487545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.487545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487545 (E_RNA) where: Base-Base interactions energy: -253.652 where: short stacking energy: -108.126 Base-Backbone interact. energy: -0.056 local terms energy: -124.779578 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -24.425 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -380.126741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.126741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.126741 (E_RNA) where: Base-Base interactions energy: -251.412 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.023 local terms energy: -128.692227 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -323.535487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.535487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.535487 (E_RNA) where: Base-Base interactions energy: -216.268 where: short stacking energy: -95.132 Base-Backbone interact. energy: -0.023 local terms energy: -107.244211 where: bonds (distance) C4'-P energy: -21.682 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -23.131 flat angles P-C4'-P energy: -11.727 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: 6, replica: 3 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -354.617892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.617892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.617892 (E_RNA) where: Base-Base interactions energy: -245.295 where: short stacking energy: -107.085 Base-Backbone interact. energy: -0.763 local terms energy: -108.559876 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -18.850 flat angles P-C4'-P energy: -13.430 tors. eta vs tors. theta energy: -32.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -348.380284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.380284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.380284 (E_RNA) where: Base-Base interactions energy: -234.994 where: short stacking energy: -93.698 Base-Backbone interact. energy: -0.360 local terms energy: -113.025983 where: bonds (distance) C4'-P energy: -16.982 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -31.003 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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -300.525124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.525124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.525124 (E_RNA) where: Base-Base interactions energy: -202.384 where: short stacking energy: -90.824 Base-Backbone interact. energy: -0.134 local terms energy: -98.006570 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -19.860 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -7.865 tors. eta vs tors. theta energy: -26.220 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: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -112.586454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.586454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.586454 (E_RNA) where: Base-Base interactions energy: -48.504 where: short stacking energy: -38.578 Base-Backbone interact. energy: 1.092 local terms energy: -65.174779 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -13.029 flat angles P-C4'-P energy: -7.929 tors. eta vs tors. theta energy: -0.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -119.091875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.091875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.091875 (E_RNA) where: Base-Base interactions energy: -44.311 where: short stacking energy: -39.705 Base-Backbone interact. energy: -0.153 local terms energy: -74.628692 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -3.676 tors. eta vs tors. theta energy: -2.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -388.454332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.454332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.454332 (E_RNA) where: Base-Base interactions energy: -266.099 where: short stacking energy: -122.597 Base-Backbone interact. energy: -0.622 local terms energy: -121.733647 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -20.872 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -37.333 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -388.984275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.984275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.984275 (E_RNA) where: Base-Base interactions energy: -261.648 where: short stacking energy: -122.506 Base-Backbone interact. energy: -0.026 local terms energy: -127.309734 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -21.561 tors. eta vs tors. theta energy: -36.943 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: 3, replica: 7 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -377.086162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.086162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.086162 (E_RNA) where: Base-Base interactions energy: -258.051 where: short stacking energy: -113.200 Base-Backbone interact. energy: -0.353 local terms energy: -118.682071 where: bonds (distance) C4'-P energy: -17.218 bonds (distance) P-C4' energy: -25.290 flat angles C4'-P-C4' energy: -24.597 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -34.046 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -376.541062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.541062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.541062 (E_RNA) where: Base-Base interactions energy: -253.246 where: short stacking energy: -112.349 Base-Backbone interact. energy: -0.001 local terms energy: -123.294185 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -35.060 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: 3 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -355.875808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.875808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.875808 (E_RNA) where: Base-Base interactions energy: -247.372 where: short stacking energy: -106.872 Base-Backbone interact. energy: -0.115 local terms energy: -108.388497 where: bonds (distance) C4'-P energy: -20.172 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -21.110 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -32.375 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: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -316.392500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.392500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.392500 (E_RNA) where: Base-Base interactions energy: -202.501 where: short stacking energy: -95.587 Base-Backbone interact. energy: -0.487 local terms energy: -113.404184 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -20.428 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -25.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -348.569233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.569233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.569233 (E_RNA) where: Base-Base interactions energy: -236.092 where: short stacking energy: -102.459 Base-Backbone interact. energy: -0.021 local terms energy: -112.456409 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -17.647 flat angles C4'-P-C4' energy: -21.967 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -296.857901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.857901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.857901 (E_RNA) where: Base-Base interactions energy: -198.616 where: short stacking energy: -88.598 Base-Backbone interact. energy: -0.242 local terms energy: -97.999475 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -14.224 flat angles C4'-P-C4' energy: -23.489 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -22.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -129.079993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -129.079993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -129.079993 (E_RNA) where: Base-Base interactions energy: -50.059 where: short stacking energy: -32.028 Base-Backbone interact. energy: -1.057 local terms energy: -77.963514 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -13.472 flat angles P-C4'-P energy: -13.320 tors. eta vs tors. theta energy: -4.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -111.809285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.809285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.809285 (E_RNA) where: Base-Base interactions energy: -39.656 where: short stacking energy: -31.209 Base-Backbone interact. energy: 0.138 local terms energy: -72.290924 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -8.761 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: 4 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -390.984483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.984483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.984483 (E_RNA) where: Base-Base interactions energy: -263.377 where: short stacking energy: -117.786 Base-Backbone interact. energy: -0.000 local terms energy: -127.606990 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -22.305 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -36.611 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: 7 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -387.770882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.770882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.770882 (E_RNA) where: Base-Base interactions energy: -264.517 where: short stacking energy: -112.907 Base-Backbone interact. energy: -0.001 local terms energy: -123.252978 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -36.072 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -386.691514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.691514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.691514 (E_RNA) where: Base-Base interactions energy: -261.088 where: short stacking energy: -118.011 Base-Backbone interact. energy: -1.935 local terms energy: -123.668413 where: bonds (distance) C4'-P energy: -18.861 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -23.229 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -366.043628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.043628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.043628 (E_RNA) where: Base-Base interactions energy: -262.397 where: short stacking energy: -108.755 Base-Backbone interact. energy: -0.717 local terms energy: -102.930281 where: bonds (distance) C4'-P energy: -12.713 bonds (distance) P-C4' energy: -18.080 flat angles C4'-P-C4' energy: -23.033 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -362.161369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.161369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.161369 (E_RNA) where: Base-Base interactions energy: -242.667 where: short stacking energy: -106.031 Base-Backbone interact. energy: -0.144 local terms energy: -119.350630 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.914 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: 6, replica: 10 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -357.285038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.285038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.285038 (E_RNA) where: Base-Base interactions energy: -235.277 where: short stacking energy: -112.325 Base-Backbone interact. energy: -0.003 local terms energy: -122.005643 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -23.093 flat angles P-C4'-P energy: -15.576 tors. eta vs tors. theta energy: -31.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -313.705883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.705883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.705883 (E_RNA) where: Base-Base interactions energy: -213.524 where: short stacking energy: -88.496 Base-Backbone interact. energy: 0.209 local terms energy: -100.390801 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -15.494 flat angles C4'-P-C4' energy: -21.048 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -25.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -312.335701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.335701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.335701 (E_RNA) where: Base-Base interactions energy: -226.191 where: short stacking energy: -92.796 Base-Backbone interact. energy: -0.126 local terms energy: -86.018688 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -14.845 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -13.753 tors. eta vs tors. theta energy: -26.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -138.840709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.840709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.840709 (E_RNA) where: Base-Base interactions energy: -58.713 where: short stacking energy: -46.495 Base-Backbone interact. energy: -1.243 local terms energy: -78.884792 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -21.961 flat angles C4'-P-C4' energy: -18.666 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: -7.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -117.894936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.894936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.894936 (E_RNA) where: Base-Base interactions energy: -39.000 where: short stacking energy: -39.000 Base-Backbone interact. energy: -0.511 local terms energy: -78.384430 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -18.938 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -3.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -381.387688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.387688 (E_RNA) where: Base-Base interactions energy: -263.678 where: short stacking energy: -115.448 Base-Backbone interact. energy: -0.032 local terms energy: -117.678367 where: bonds (distance) C4'-P energy: -20.413 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -380.408036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.408036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.408036 (E_RNA) where: Base-Base interactions energy: -258.941 where: short stacking energy: -117.546 Base-Backbone interact. energy: -0.271 local terms energy: -121.195836 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -20.306 flat angles C4'-P-C4' energy: -22.056 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -38.237 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: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -379.729003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.729003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.729003 (E_RNA) where: Base-Base interactions energy: -256.747 where: short stacking energy: -113.144 Base-Backbone interact. energy: -0.003 local terms energy: -122.979024 where: bonds (distance) C4'-P energy: -19.888 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -16.566 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: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -366.875878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.875878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.875878 (E_RNA) where: Base-Base interactions energy: -252.255 where: short stacking energy: -107.546 Base-Backbone interact. energy: -0.101 local terms energy: -114.520036 where: bonds (distance) C4'-P energy: -16.185 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -19.824 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: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -363.504816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.504816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.504816 (E_RNA) where: Base-Base interactions energy: -250.867 where: short stacking energy: -109.786 Base-Backbone interact. energy: -0.431 local terms energy: -112.206985 where: bonds (distance) C4'-P energy: -23.357 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -31.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -354.159559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.159559 (E_RNA) where: Base-Base interactions energy: -245.686 where: short stacking energy: -106.361 Base-Backbone interact. energy: -0.090 local terms energy: -108.383553 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -16.990 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -302.033515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.033515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.033515 (E_RNA) where: Base-Base interactions energy: -203.596 where: short stacking energy: -91.533 Base-Backbone interact. energy: -0.045 local terms energy: -98.391916 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -15.439 flat angles C4'-P-C4' energy: -21.668 flat angles P-C4'-P energy: -14.378 tors. eta vs tors. theta energy: -29.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -313.617134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.617134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.617134 (E_RNA) where: Base-Base interactions energy: -211.794 where: short stacking energy: -98.428 Base-Backbone interact. energy: -0.020 local terms energy: -101.802894 where: bonds (distance) C4'-P energy: -10.579 bonds (distance) P-C4' energy: -19.652 flat angles C4'-P-C4' energy: -22.825 flat angles P-C4'-P energy: -16.432 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: 9, replica: 1 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -122.045510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.045510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.045510 (E_RNA) where: Base-Base interactions energy: -42.125 where: short stacking energy: -25.110 Base-Backbone interact. energy: -0.328 local terms energy: -79.592589 where: bonds (distance) C4'-P energy: -23.824 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -19.170 flat angles P-C4'-P energy: -10.471 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: 10, replica: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -101.476173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.476173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.476173 (E_RNA) where: Base-Base interactions energy: -34.469 where: short stacking energy: -34.469 Base-Backbone interact. energy: -0.179 local terms energy: -66.827726 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -14.330 flat angles P-C4'-P energy: -10.939 tors. eta vs tors. theta energy: -3.837 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: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -388.379838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.379838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.379838 (E_RNA) where: Base-Base interactions energy: -265.960 where: short stacking energy: -125.625 Base-Backbone interact. energy: -0.010 local terms energy: -122.410229 where: bonds (distance) C4'-P energy: -23.730 bonds (distance) P-C4' energy: -22.009 flat angles C4'-P-C4' energy: -23.234 flat angles P-C4'-P energy: -14.474 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: 4 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -384.813905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.813905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.813905 (E_RNA) where: Base-Base interactions energy: -261.277 where: short stacking energy: -122.711 Base-Backbone interact. energy: -0.091 local terms energy: -123.445661 where: bonds (distance) C4'-P energy: -16.621 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -37.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -372.166985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.166985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.166985 (E_RNA) where: Base-Base interactions energy: -250.492 where: short stacking energy: -116.074 Base-Backbone interact. energy: -0.004 local terms energy: -121.671559 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -22.012 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -35.288 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: 439 Temperature: 1.050000 Total energy: -375.128947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.128947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.128947 (E_RNA) where: Base-Base interactions energy: -257.408 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.001 local terms energy: -117.720043 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -20.110 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -16.507 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -354.842456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.842456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.842456 (E_RNA) where: Base-Base interactions energy: -239.947 where: short stacking energy: -104.100 Base-Backbone interact. energy: -0.174 local terms energy: -114.720546 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -25.311 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -31.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -303.191263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.191263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.191263 (E_RNA) where: Base-Base interactions energy: -205.756 where: short stacking energy: -90.345 Base-Backbone interact. energy: -0.014 local terms energy: -97.420945 where: bonds (distance) C4'-P energy: -18.191 bonds (distance) P-C4' energy: -20.873 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -9.712 tors. eta vs tors. theta energy: -25.122 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: 7, replica: 3 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -340.260687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.260687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.260687 (E_RNA) where: Base-Base interactions energy: -239.648 where: short stacking energy: -105.888 Base-Backbone interact. energy: -0.019 local terms energy: -100.593056 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -18.976 flat angles C4'-P-C4' energy: -14.150 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -31.911 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: 8, replica: 6 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -335.990881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.990881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.990881 (E_RNA) where: Base-Base interactions energy: -242.553 where: short stacking energy: -105.346 Base-Backbone interact. energy: -1.143 local terms energy: -92.294221 where: bonds (distance) C4'-P energy: -20.418 bonds (distance) P-C4' energy: -13.114 flat angles C4'-P-C4' energy: -22.027 flat angles P-C4'-P energy: -10.247 tors. eta vs tors. theta energy: -26.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -109.662066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.662066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.662066 (E_RNA) where: Base-Base interactions energy: -43.897 where: short stacking energy: -33.958 Base-Backbone interact. energy: -0.618 local terms energy: -65.147438 where: bonds (distance) C4'-P energy: -20.275 bonds (distance) P-C4' energy: -22.363 flat angles C4'-P-C4' energy: -12.642 flat angles P-C4'-P energy: -9.399 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -117.101935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.101935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.101935 (E_RNA) where: Base-Base interactions energy: -51.671 where: short stacking energy: -45.721 Base-Backbone interact. energy: -0.263 local terms energy: -65.167774 where: bonds (distance) C4'-P energy: -18.736 bonds (distance) P-C4' energy: -18.942 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -1.860 tors. eta vs tors. theta energy: -5.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -391.958170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.958170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.958170 (E_RNA) where: Base-Base interactions energy: -265.134 where: short stacking energy: -120.843 Base-Backbone interact. energy: -1.103 local terms energy: -125.721499 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -395.766776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.766776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.766776 (E_RNA) where: Base-Base interactions energy: -264.262 where: short stacking energy: -125.986 Base-Backbone interact. energy: -0.818 local terms energy: -130.686813 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -383.117971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.117971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.117971 (E_RNA) where: Base-Base interactions energy: -262.389 where: short stacking energy: -119.425 Base-Backbone interact. energy: -0.045 local terms energy: -120.683397 where: bonds (distance) C4'-P energy: -22.304 bonds (distance) P-C4' energy: -20.136 flat angles C4'-P-C4' energy: -25.470 flat angles P-C4'-P energy: -14.387 tors. eta vs tors. theta energy: -38.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -381.705878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.705878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.705878 (E_RNA) where: Base-Base interactions energy: -253.399 where: short stacking energy: -120.285 Base-Backbone interact. energy: -0.992 local terms energy: -127.314791 where: bonds (distance) C4'-P energy: -21.842 bonds (distance) P-C4' energy: -20.360 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -39.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -363.701732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.701732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.701732 (E_RNA) where: Base-Base interactions energy: -244.179 where: short stacking energy: -95.105 Base-Backbone interact. energy: -1.008 local terms energy: -118.514814 where: bonds (distance) C4'-P energy: -23.981 bonds (distance) P-C4' energy: -18.076 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -34.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -320.940391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.940391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.940391 (E_RNA) where: Base-Base interactions energy: -223.800 where: short stacking energy: -100.439 Base-Backbone interact. energy: -0.255 local terms energy: -96.885172 where: bonds (distance) C4'-P energy: -12.551 bonds (distance) P-C4' energy: -20.696 flat angles C4'-P-C4' energy: -20.313 flat angles P-C4'-P energy: -10.305 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -343.178916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.178916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.178916 (E_RNA) where: Base-Base interactions energy: -233.992 where: short stacking energy: -98.686 Base-Backbone interact. energy: -0.007 local terms energy: -109.179965 where: bonds (distance) C4'-P energy: -16.080 bonds (distance) P-C4' energy: -22.890 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -336.544222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.544222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.544222 (E_RNA) where: Base-Base interactions energy: -228.189 where: short stacking energy: -103.558 Base-Backbone interact. energy: -0.006 local terms energy: -108.349695 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -15.486 flat angles C4'-P-C4' energy: -26.161 flat angles P-C4'-P energy: -18.296 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: 9, replica: 5 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -111.840790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.840790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.840790 (E_RNA) where: Base-Base interactions energy: -41.865 where: short stacking energy: -38.937 Base-Backbone interact. energy: 0.824 local terms energy: -70.799820 where: bonds (distance) C4'-P energy: -19.212 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -17.583 flat angles P-C4'-P energy: -3.834 tors. eta vs tors. theta energy: -5.479 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: 10, replica: 1 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -113.408221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.408221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.408221 (E_RNA) where: Base-Base interactions energy: -48.959 where: short stacking energy: -42.177 Base-Backbone interact. energy: 0.825 local terms energy: -65.273636 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -12.957 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -0.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -395.445061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.445061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.445061 (E_RNA) where: Base-Base interactions energy: -266.161 where: short stacking energy: -121.745 Base-Backbone interact. energy: -1.983 local terms energy: -127.301611 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -23.571 flat angles C4'-P-C4' energy: -23.974 flat angles P-C4'-P energy: -18.453 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -389.512622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.512622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.512622 (E_RNA) where: Base-Base interactions energy: -265.567 where: short stacking energy: -116.871 Base-Backbone interact. energy: -0.007 local terms energy: -123.938212 where: bonds (distance) C4'-P energy: -21.484 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -17.253 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -386.987485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.987485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.987485 (E_RNA) where: Base-Base interactions energy: -260.292 where: short stacking energy: -111.368 Base-Backbone interact. energy: 0.315 local terms energy: -127.010818 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -360.414393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.414393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.414393 (E_RNA) where: Base-Base interactions energy: -247.584 where: short stacking energy: -99.461 Base-Backbone interact. energy: -0.280 local terms energy: -112.550730 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -14.394 tors. eta vs tors. theta energy: -31.227 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: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -358.656686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.656686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.656686 (E_RNA) where: Base-Base interactions energy: -238.959 where: short stacking energy: -110.365 Base-Backbone interact. energy: -0.601 local terms energy: -119.096887 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -21.862 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -16.650 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: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -349.737935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.737935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.737935 (E_RNA) where: Base-Base interactions energy: -239.315 where: short stacking energy: -109.055 Base-Backbone interact. energy: -0.107 local terms energy: -110.315672 where: bonds (distance) C4'-P energy: -15.971 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.310 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -33.297 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: 7, replica: 8 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -318.470036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.470036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.470036 (E_RNA) where: Base-Base interactions energy: -210.666 where: short stacking energy: -97.795 Base-Backbone interact. energy: -0.031 local terms energy: -107.772915 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -20.673 flat angles P-C4'-P energy: -13.954 tors. eta vs tors. theta energy: -30.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -310.210834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.210834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.210834 (E_RNA) where: Base-Base interactions energy: -207.919 where: short stacking energy: -89.678 Base-Backbone interact. energy: -1.306 local terms energy: -100.986502 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -19.185 flat angles C4'-P-C4' energy: -23.089 flat angles P-C4'-P energy: -9.845 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -108.687939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.687939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.687939 (E_RNA) where: Base-Base interactions energy: -49.014 where: short stacking energy: -38.211 Base-Backbone interact. energy: -0.268 local terms energy: -59.405418 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -15.241 flat angles C4'-P-C4' energy: -11.756 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -101.795994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.795994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.795994 (E_RNA) where: Base-Base interactions energy: -30.582 where: short stacking energy: -26.471 Base-Backbone interact. energy: -0.066 local terms energy: -71.147971 where: bonds (distance) C4'-P energy: -17.333 bonds (distance) P-C4' energy: -17.849 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -10.268 tors. eta vs tors. theta energy: -5.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -394.457382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.457382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.457382 (E_RNA) where: Base-Base interactions energy: -265.402 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.564 local terms energy: -128.491842 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -25.480 flat angles C4'-P-C4' energy: -22.115 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -36.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -392.683063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.683063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.683063 (E_RNA) where: Base-Base interactions energy: -265.174 where: short stacking energy: -118.084 Base-Backbone interact. energy: -0.046 local terms energy: -127.462665 where: bonds (distance) C4'-P energy: -22.324 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -370.443216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.443216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.443216 (E_RNA) where: Base-Base interactions energy: -258.791 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.157 local terms energy: -111.495189 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -22.299 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -30.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -367.966689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.966689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.966689 (E_RNA) where: Base-Base interactions energy: -250.102 where: short stacking energy: -103.355 Base-Backbone interact. energy: -0.801 local terms energy: -117.063385 where: bonds (distance) C4'-P energy: -19.554 bonds (distance) P-C4' energy: -16.736 flat angles C4'-P-C4' energy: -27.319 flat angles P-C4'-P energy: -18.746 tors. eta vs tors. theta energy: -34.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -371.335755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335755 (E_RNA) where: Base-Base interactions energy: -253.536 where: short stacking energy: -114.015 Base-Backbone interact. energy: -0.151 local terms energy: -117.648384 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -23.883 flat angles C4'-P-C4' energy: -21.515 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -34.814 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -353.773193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.773193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.773193 (E_RNA) where: Base-Base interactions energy: -240.862 where: short stacking energy: -106.349 Base-Backbone interact. energy: -1.068 local terms energy: -111.843314 where: bonds (distance) C4'-P energy: -22.011 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -22.053 flat angles P-C4'-P energy: -13.998 tors. eta vs tors. theta energy: -31.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -306.855323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.855323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.855323 (E_RNA) where: Base-Base interactions energy: -198.225 where: short stacking energy: -94.782 Base-Backbone interact. energy: -1.203 local terms energy: -107.427066 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -20.238 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -27.714 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: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -285.176411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.176411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.176411 (E_RNA) where: Base-Base interactions energy: -197.376 where: short stacking energy: -86.160 Base-Backbone interact. energy: -0.075 local terms energy: -87.724863 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -16.526 flat angles C4'-P-C4' energy: -12.172 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -25.291 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: 442 Temperature: 1.300000 Total energy: -127.221400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.221400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.221400 (E_RNA) where: Base-Base interactions energy: -58.437 where: short stacking energy: -38.202 Base-Backbone interact. energy: -0.212 local terms energy: -68.572388 where: bonds (distance) C4'-P energy: -14.206 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -14.049 flat angles P-C4'-P energy: -13.061 tors. eta vs tors. theta energy: -8.261 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: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -106.445002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.445002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.445002 (E_RNA) where: Base-Base interactions energy: -38.128 where: short stacking energy: -34.108 Base-Backbone interact. energy: 0.242 local terms energy: -68.558845 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -17.794 flat angles C4'-P-C4' energy: -15.336 flat angles P-C4'-P energy: -9.906 tors. eta vs tors. theta energy: -2.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -393.762165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.762165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.762165 (E_RNA) where: Base-Base interactions energy: -267.939 where: short stacking energy: -118.887 Base-Backbone interact. energy: -0.383 local terms energy: -125.440733 where: bonds (distance) C4'-P energy: -23.121 bonds (distance) P-C4' energy: -20.966 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -18.106 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: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -385.782397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.782397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.782397 (E_RNA) where: Base-Base interactions energy: -263.810 where: short stacking energy: -121.499 Base-Backbone interact. energy: -0.016 local terms energy: -121.955776 where: bonds (distance) C4'-P energy: -17.229 bonds (distance) P-C4' energy: -21.246 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -374.761458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.761458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.761458 (E_RNA) where: Base-Base interactions energy: -250.736 where: short stacking energy: -106.492 Base-Backbone interact. energy: -0.205 local terms energy: -123.820871 where: bonds (distance) C4'-P energy: -22.995 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -23.004 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -32.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -371.730703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.730703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.730703 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -111.380 Base-Backbone interact. energy: -0.037 local terms energy: -132.540316 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -21.459 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -357.918106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.918106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.918106 (E_RNA) where: Base-Base interactions energy: -240.853 where: short stacking energy: -111.444 Base-Backbone interact. energy: -0.510 local terms energy: -116.555866 where: bonds (distance) C4'-P energy: -20.352 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -22.406 flat angles P-C4'-P energy: -15.509 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -364.539460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.539460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.539460 (E_RNA) where: Base-Base interactions energy: -246.778 where: short stacking energy: -104.210 Base-Backbone interact. energy: -0.284 local terms energy: -117.477630 where: bonds (distance) C4'-P energy: -20.759 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -324.914491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.914491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.914491 (E_RNA) where: Base-Base interactions energy: -220.480 where: short stacking energy: -92.200 Base-Backbone interact. energy: -0.146 local terms energy: -104.288338 where: bonds (distance) C4'-P energy: -15.627 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -29.972 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: 443 Temperature: 1.250000 Total energy: -289.472993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.472993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.472993 (E_RNA) where: Base-Base interactions energy: -177.547 where: short stacking energy: -75.607 Base-Backbone interact. energy: -1.233 local terms energy: -110.692763 where: bonds (distance) C4'-P energy: -22.852 bonds (distance) P-C4' energy: -21.696 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -17.371 tors. eta vs tors. theta energy: -25.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -131.662393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -131.662393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -131.662393 (E_RNA) where: Base-Base interactions energy: -63.855 where: short stacking energy: -38.285 Base-Backbone interact. energy: -1.641 local terms energy: -66.166719 where: bonds (distance) C4'-P energy: -18.260 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -14.006 flat angles P-C4'-P energy: -8.581 tors. eta vs tors. theta energy: -3.588 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: 10, replica: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -113.894769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.894769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.894769 (E_RNA) where: Base-Base interactions energy: -40.444 where: short stacking energy: -37.216 Base-Backbone interact. energy: -0.046 local terms energy: -73.404928 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -22.525 flat angles P-C4'-P energy: -7.848 tors. eta vs tors. theta energy: -5.480 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: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -395.468380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.468380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.468380 (E_RNA) where: Base-Base interactions energy: -270.683 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.109 local terms energy: -124.676043 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -24.891 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -387.370728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.370728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.370728 (E_RNA) where: Base-Base interactions energy: -265.001 where: short stacking energy: -113.543 Base-Backbone interact. energy: -0.012 local terms energy: -122.357388 where: bonds (distance) C4'-P energy: -22.992 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -26.903 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -34.620 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: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -380.283793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.283793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.283793 (E_RNA) where: Base-Base interactions energy: -254.979 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.381 local terms energy: -124.923988 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.831 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -17.506 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: 4, replica: 10 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -364.429863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.429863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.429863 (E_RNA) where: Base-Base interactions energy: -250.062 where: short stacking energy: -114.010 Base-Backbone interact. energy: -0.002 local terms energy: -114.365930 where: bonds (distance) C4'-P energy: -19.771 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -15.236 tors. eta vs tors. theta energy: -35.312 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -341.141225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.141225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.141225 (E_RNA) where: Base-Base interactions energy: -233.730 where: short stacking energy: -99.493 Base-Backbone interact. energy: -0.553 local terms energy: -106.858305 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -14.637 tors. eta vs tors. theta energy: -27.840 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: 2 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -358.245595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.245595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.245595 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -106.590 Base-Backbone interact. energy: -0.004 local terms energy: -114.439143 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -14.637 flat angles C4'-P-C4' energy: -27.069 flat angles P-C4'-P energy: -15.525 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -278.629372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.629372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.629372 (E_RNA) where: Base-Base interactions energy: -179.710 where: short stacking energy: -83.403 Base-Backbone interact. energy: -0.357 local terms energy: -98.562269 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -15.663 flat angles C4'-P-C4' energy: -22.591 flat angles P-C4'-P energy: -14.519 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: 8, replica: 8 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -314.663945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.663945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.663945 (E_RNA) where: Base-Base interactions energy: -208.880 where: short stacking energy: -91.201 Base-Backbone interact. energy: -0.006 local terms energy: -105.778637 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -19.308 flat angles C4'-P-C4' energy: -22.566 flat angles P-C4'-P energy: -17.496 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: 9, replica: 1 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -112.429068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.429068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.429068 (E_RNA) where: Base-Base interactions energy: -34.971 where: short stacking energy: -34.884 Base-Backbone interact. energy: -0.334 local terms energy: -77.124473 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -15.745 flat angles P-C4'-P energy: -9.835 tors. eta vs tors. theta energy: -1.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -120.679937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.679937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.679937 (E_RNA) where: Base-Base interactions energy: -35.063 where: short stacking energy: -30.273 Base-Backbone interact. energy: -0.143 local terms energy: -85.474763 where: bonds (distance) C4'-P energy: -22.497 bonds (distance) P-C4' energy: -22.464 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -7.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -390.100217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.100217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.100217 (E_RNA) where: Base-Base interactions energy: -262.641 where: short stacking energy: -122.839 Base-Backbone interact. energy: -0.311 local terms energy: -127.148243 where: bonds (distance) C4'-P energy: -17.225 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -23.966 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -37.582 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: 9 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -383.354264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.354264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.354264 (E_RNA) where: Base-Base interactions energy: -260.596 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.006 local terms energy: -122.751467 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -20.892 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -14.099 tors. eta vs tors. theta energy: -34.563 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: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -373.906622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.906622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.906622 (E_RNA) where: Base-Base interactions energy: -251.038 where: short stacking energy: -111.257 Base-Backbone interact. energy: -0.001 local terms energy: -122.867309 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -24.249 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -378.841345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.841345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.841345 (E_RNA) where: Base-Base interactions energy: -264.651 where: short stacking energy: -123.370 Base-Backbone interact. energy: -0.009 local terms energy: -114.181315 where: bonds (distance) C4'-P energy: -19.622 bonds (distance) P-C4' energy: -21.739 flat angles C4'-P-C4' energy: -25.157 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -33.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -327.410370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.410370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.410370 (E_RNA) where: Base-Base interactions energy: -219.045 where: short stacking energy: -96.399 Base-Backbone interact. energy: -0.000 local terms energy: -108.364987 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -20.736 flat angles C4'-P-C4' energy: -22.045 flat angles P-C4'-P energy: -17.185 tors. eta vs tors. theta energy: -26.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -346.244016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.244016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.244016 (E_RNA) where: Base-Base interactions energy: -236.546 where: short stacking energy: -99.728 Base-Backbone interact. energy: -0.150 local terms energy: -109.547911 where: bonds (distance) C4'-P energy: -13.145 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -20.346 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -31.686 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: 3 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -285.837173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.837173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.837173 (E_RNA) where: Base-Base interactions energy: -187.685 where: short stacking energy: -79.001 Base-Backbone interact. energy: -0.330 local terms energy: -97.822569 where: bonds (distance) C4'-P energy: -18.563 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -20.567 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -298.047726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.047726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.047726 (E_RNA) where: Base-Base interactions energy: -195.964 where: short stacking energy: -92.260 Base-Backbone interact. energy: -0.057 local terms energy: -102.026510 where: bonds (distance) C4'-P energy: -20.037 bonds (distance) P-C4' energy: -14.573 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -14.073 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -115.440101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.440101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.440101 (E_RNA) where: Base-Base interactions energy: -44.724 where: short stacking energy: -34.229 Base-Backbone interact. energy: -0.320 local terms energy: -70.396013 where: bonds (distance) C4'-P energy: -17.908 bonds (distance) P-C4' energy: -19.901 flat angles C4'-P-C4' energy: -16.720 flat angles P-C4'-P energy: -13.269 tors. eta vs tors. theta energy: -2.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -100.365098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.365098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.365098 (E_RNA) where: Base-Base interactions energy: -36.057 where: short stacking energy: -34.600 Base-Backbone interact. energy: -0.197 local terms energy: -64.111614 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -16.659 flat angles C4'-P-C4' energy: -15.810 flat angles P-C4'-P energy: -5.543 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: 1, replica: 9 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -395.717192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.717192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.717192 (E_RNA) where: Base-Base interactions energy: -274.314 where: short stacking energy: -120.988 Base-Backbone interact. energy: -0.825 local terms energy: -120.577991 where: bonds (distance) C4'-P energy: -16.305 bonds (distance) P-C4' energy: -21.618 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.091 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: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -381.561295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.561295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.561295 (E_RNA) where: Base-Base interactions energy: -254.700 where: short stacking energy: -120.558 Base-Backbone interact. energy: -0.696 local terms energy: -126.164928 where: bonds (distance) C4'-P energy: -21.094 bonds (distance) P-C4' energy: -21.363 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -39.372 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: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -386.612020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.612020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.612020 (E_RNA) where: Base-Base interactions energy: -267.644 where: short stacking energy: -123.579 Base-Backbone interact. energy: -0.486 local terms energy: -118.481552 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -17.933 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: 4, replica: 7 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -357.591988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.591988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.591988 (E_RNA) where: Base-Base interactions energy: -245.693 where: short stacking energy: -109.424 Base-Backbone interact. energy: -0.067 local terms energy: -111.832697 where: bonds (distance) C4'-P energy: -21.290 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -21.328 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -27.461 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: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -359.120613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.120613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.120613 (E_RNA) where: Base-Base interactions energy: -238.678 where: short stacking energy: -107.646 Base-Backbone interact. energy: -0.324 local terms energy: -120.118961 where: bonds (distance) C4'-P energy: -19.303 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -15.610 tors. eta vs tors. theta energy: -33.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -311.971642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.971642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.971642 (E_RNA) where: Base-Base interactions energy: -206.378 where: short stacking energy: -93.277 Base-Backbone interact. energy: -0.312 local terms energy: -105.281683 where: bonds (distance) C4'-P energy: -16.201 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -24.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -324.105432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.105432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.105432 (E_RNA) where: Base-Base interactions energy: -215.708 where: short stacking energy: -101.975 Base-Backbone interact. energy: -0.061 local terms energy: -108.335986 where: bonds (distance) C4'-P energy: -19.404 bonds (distance) P-C4' energy: -19.614 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -30.015 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: 3 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -286.838301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.838301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.838301 (E_RNA) where: Base-Base interactions energy: -195.073 where: short stacking energy: -81.263 Base-Backbone interact. energy: 0.153 local terms energy: -91.918415 where: bonds (distance) C4'-P energy: -17.254 bonds (distance) P-C4' energy: -20.761 flat angles C4'-P-C4' energy: -15.078 flat angles P-C4'-P energy: -13.476 tors. eta vs tors. theta energy: -25.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -113.172473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.172473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.172473 (E_RNA) where: Base-Base interactions energy: -42.856 where: short stacking energy: -42.176 Base-Backbone interact. energy: 0.743 local terms energy: -71.058995 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -12.849 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -105.215267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.215267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.215267 (E_RNA) where: Base-Base interactions energy: -37.095 where: short stacking energy: -33.302 Base-Backbone interact. energy: -2.494 local terms energy: -65.625521 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -13.648 flat angles P-C4'-P energy: -12.375 tors. eta vs tors. theta energy: 0.937 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: 447 Temperature: 0.900000 Total energy: -397.102705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.102705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.102705 (E_RNA) where: Base-Base interactions energy: -267.478 where: short stacking energy: -116.835 Base-Backbone interact. energy: -0.216 local terms energy: -129.408178 where: bonds (distance) C4'-P energy: -22.805 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -16.560 tors. eta vs tors. theta energy: -38.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -383.586823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.586823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.586823 (E_RNA) where: Base-Base interactions energy: -255.882 where: short stacking energy: -116.292 Base-Backbone interact. energy: -0.033 local terms energy: -127.671652 where: bonds (distance) C4'-P energy: -21.403 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.364 flat angles P-C4'-P energy: -21.078 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: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -375.250398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.250398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.250398 (E_RNA) where: Base-Base interactions energy: -257.686 where: short stacking energy: -109.803 Base-Backbone interact. energy: -0.520 local terms energy: -117.044057 where: bonds (distance) C4'-P energy: -17.414 bonds (distance) P-C4' energy: -18.774 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -20.333 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -375.979143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.979143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.979143 (E_RNA) where: Base-Base interactions energy: -254.326 where: short stacking energy: -111.705 Base-Backbone interact. energy: -1.259 local terms energy: -120.394087 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -16.838 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -35.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -359.735034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.735034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.735034 (E_RNA) where: Base-Base interactions energy: -239.512 where: short stacking energy: -109.488 Base-Backbone interact. energy: -0.030 local terms energy: -120.192730 where: bonds (distance) C4'-P energy: -23.699 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.085 flat angles P-C4'-P energy: -21.025 tors. eta vs tors. theta energy: -31.956 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: 8 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -313.228345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.228345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.228345 (E_RNA) where: Base-Base interactions energy: -204.351 where: short stacking energy: -98.243 Base-Backbone interact. energy: -0.122 local terms energy: -108.755120 where: bonds (distance) C4'-P energy: -16.477 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -24.017 flat angles P-C4'-P energy: -14.113 tors. eta vs tors. theta energy: -29.383 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: 7, replica: 6 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -338.159598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.159598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.159598 (E_RNA) where: Base-Base interactions energy: -231.568 where: short stacking energy: -104.009 Base-Backbone interact. energy: -0.101 local terms energy: -106.489949 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -19.029 flat angles C4'-P-C4' energy: -19.240 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -28.873 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: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -288.618931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.618931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.618931 (E_RNA) where: Base-Base interactions energy: -201.012 where: short stacking energy: -83.657 Base-Backbone interact. energy: -0.795 local terms energy: -86.811378 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -16.222 flat angles C4'-P-C4' energy: -19.718 flat angles P-C4'-P energy: -7.340 tors. eta vs tors. theta energy: -18.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -113.242251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.242251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.242251 (E_RNA) where: Base-Base interactions energy: -42.480 where: short stacking energy: -37.044 Base-Backbone interact. energy: -0.337 local terms energy: -70.425553 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -16.934 flat angles C4'-P-C4' energy: -17.144 flat angles P-C4'-P energy: -11.862 tors. eta vs tors. theta energy: -1.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -116.195682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.195682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.195682 (E_RNA) where: Base-Base interactions energy: -48.228 where: short stacking energy: -41.631 Base-Backbone interact. energy: 0.795 local terms energy: -68.762355 where: bonds (distance) C4'-P energy: -18.938 bonds (distance) P-C4' energy: -16.026 flat angles C4'-P-C4' energy: -18.338 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -5.649 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: 10 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -392.590680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.590680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.590680 (E_RNA) where: Base-Base interactions energy: -262.961 where: short stacking energy: -118.861 Base-Backbone interact. energy: -0.294 local terms energy: -129.335484 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -19.705 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -383.326149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.326149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.326149 (E_RNA) where: Base-Base interactions energy: -253.685 where: short stacking energy: -119.474 Base-Backbone interact. energy: -1.004 local terms energy: -128.636781 where: bonds (distance) C4'-P energy: -22.757 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -27.074 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -34.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -392.318883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.318883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.318883 (E_RNA) where: Base-Base interactions energy: -265.294 where: short stacking energy: -115.240 Base-Backbone interact. energy: -0.426 local terms energy: -126.599348 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -25.413 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -18.057 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: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -373.240574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.240574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.240574 (E_RNA) where: Base-Base interactions energy: -256.056 where: short stacking energy: -112.756 Base-Backbone interact. energy: -0.001 local terms energy: -117.183486 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -35.399 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: 7 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -355.828024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.828024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.828024 (E_RNA) where: Base-Base interactions energy: -237.771 where: short stacking energy: -106.727 Base-Backbone interact. energy: -0.887 local terms energy: -117.169370 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -16.670 flat angles C4'-P-C4' energy: -23.556 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -318.675861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.675861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.675861 (E_RNA) where: Base-Base interactions energy: -203.354 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.161 local terms energy: -115.160476 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -27.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -308.918561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.918561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.918561 (E_RNA) where: Base-Base interactions energy: -199.368 where: short stacking energy: -88.118 Base-Backbone interact. energy: -0.121 local terms energy: -109.429432 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -17.747 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.113 tors. eta vs tors. theta energy: -26.468 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: 448 Temperature: 1.250000 Total energy: -336.879476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.879476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.879476 (E_RNA) where: Base-Base interactions energy: -225.516 where: short stacking energy: -98.060 Base-Backbone interact. energy: -0.733 local terms energy: -110.630728 where: bonds (distance) C4'-P energy: -19.066 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -19.119 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -30.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -103.294253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.294253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.294253 (E_RNA) where: Base-Base interactions energy: -35.468 where: short stacking energy: -32.641 Base-Backbone interact. energy: 0.977 local terms energy: -68.802571 where: bonds (distance) C4'-P energy: -14.959 bonds (distance) P-C4' energy: -20.952 flat angles C4'-P-C4' energy: -21.840 flat angles P-C4'-P energy: -11.465 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: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -116.981667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.981667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.981667 (E_RNA) where: Base-Base interactions energy: -43.944 where: short stacking energy: -31.360 Base-Backbone interact. energy: -0.171 local terms energy: -72.866946 where: bonds (distance) C4'-P energy: -15.864 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.802 flat angles P-C4'-P energy: -8.123 tors. eta vs tors. theta energy: -6.324 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: 1, replica: 10 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -378.718070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.718070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.718070 (E_RNA) where: Base-Base interactions energy: -260.110 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.166 local terms energy: -118.441796 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -22.654 flat angles P-C4'-P energy: -13.851 tors. eta vs tors. theta energy: -34.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -382.175187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.175187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.175187 (E_RNA) where: Base-Base interactions energy: -258.412 where: short stacking energy: -111.997 Base-Backbone interact. energy: -0.003 local terms energy: -123.760784 where: bonds (distance) C4'-P energy: -21.368 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -36.943 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: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -375.253976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.253976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.253976 (E_RNA) where: Base-Base interactions energy: -254.448 where: short stacking energy: -109.830 Base-Backbone interact. energy: -0.009 local terms energy: -120.796724 where: bonds (distance) C4'-P energy: -22.317 bonds (distance) P-C4' energy: -21.129 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -16.873 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -373.788630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.788630 (E_RNA) where: Base-Base interactions energy: -254.507 where: short stacking energy: -119.720 Base-Backbone interact. energy: -0.263 local terms energy: -119.019159 where: bonds (distance) C4'-P energy: -21.451 bonds (distance) P-C4' energy: -15.906 flat angles C4'-P-C4' energy: -25.433 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -37.362 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: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -357.331286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.331286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.331286 (E_RNA) where: Base-Base interactions energy: -241.994 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.066 local terms energy: -115.271544 where: bonds (distance) C4'-P energy: -19.659 bonds (distance) P-C4' energy: -22.256 flat angles C4'-P-C4' energy: -24.813 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -35.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -301.249529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.249529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.249529 (E_RNA) where: Base-Base interactions energy: -211.124 where: short stacking energy: -85.045 Base-Backbone interact. energy: -0.226 local terms energy: -89.899792 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -11.336 tors. eta vs tors. theta energy: -19.969 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: 8 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -300.511625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.511625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.511625 (E_RNA) where: Base-Base interactions energy: -205.673 where: short stacking energy: -88.532 Base-Backbone interact. energy: -0.437 local terms energy: -94.401903 where: bonds (distance) C4'-P energy: -13.959 bonds (distance) P-C4' energy: -20.379 flat angles C4'-P-C4' energy: -19.607 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -22.496 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: 6 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -294.639592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.639592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.639592 (E_RNA) where: Base-Base interactions energy: -196.138 where: short stacking energy: -90.125 Base-Backbone interact. energy: -0.096 local terms energy: -98.406215 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -17.840 flat angles C4'-P-C4' energy: -20.595 flat angles P-C4'-P energy: -9.241 tors. eta vs tors. theta energy: -29.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -120.707505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.707505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.707505 (E_RNA) where: Base-Base interactions energy: -50.329 where: short stacking energy: -31.659 Base-Backbone interact. energy: -0.727 local terms energy: -69.650986 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -24.663 flat angles C4'-P-C4' energy: -12.329 flat angles P-C4'-P energy: -14.652 tors. eta vs tors. theta energy: -0.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -108.884316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.884316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.884316 (E_RNA) where: Base-Base interactions energy: -45.666 where: short stacking energy: -24.362 Base-Backbone interact. energy: -0.429 local terms energy: -62.789871 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -19.590 flat angles C4'-P-C4' energy: -9.191 flat angles P-C4'-P energy: -4.505 tors. eta vs tors. theta energy: -5.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -383.443753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.443753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.443753 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -113.375 Base-Backbone interact. energy: -0.420 local terms energy: -128.745574 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -23.094 flat angles C4'-P-C4' energy: -26.360 flat angles P-C4'-P energy: -17.019 tors. eta vs tors. theta energy: -37.351 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: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -387.972762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.972762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.972762 (E_RNA) where: Base-Base interactions energy: -263.409 where: short stacking energy: -113.803 Base-Backbone interact. energy: -0.577 local terms energy: -123.987242 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -25.253 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -36.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -379.384350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.384350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.384350 (E_RNA) where: Base-Base interactions energy: -253.346 where: short stacking energy: -117.876 Base-Backbone interact. energy: -0.024 local terms energy: -126.014396 where: bonds (distance) C4'-P energy: -17.452 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -37.743 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: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -348.033608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.033608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.033608 (E_RNA) where: Base-Base interactions energy: -233.817 where: short stacking energy: -101.603 Base-Backbone interact. energy: -0.990 local terms energy: -113.226981 where: bonds (distance) C4'-P energy: -19.196 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.064 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -34.336 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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -368.220548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.220548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.220548 (E_RNA) where: Base-Base interactions energy: -249.835 where: short stacking energy: -113.394 Base-Backbone interact. energy: -0.039 local terms energy: -118.347031 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -22.576 flat angles P-C4'-P energy: -16.077 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: 6, replica: 3 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -315.334604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.334604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.334604 (E_RNA) where: Base-Base interactions energy: -218.573 where: short stacking energy: -93.143 Base-Backbone interact. energy: -0.815 local terms energy: -95.946082 where: bonds (distance) C4'-P energy: -16.793 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -22.189 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -24.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -299.299314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.299314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.299314 (E_RNA) where: Base-Base interactions energy: -196.258 where: short stacking energy: -91.132 Base-Backbone interact. energy: -0.043 local terms energy: -102.998414 where: bonds (distance) C4'-P energy: -19.462 bonds (distance) P-C4' energy: -25.697 flat angles C4'-P-C4' energy: -13.044 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -25.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -291.850450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.850450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.850450 (E_RNA) where: Base-Base interactions energy: -193.846 where: short stacking energy: -80.777 Base-Backbone interact. energy: -0.435 local terms energy: -97.568715 where: bonds (distance) C4'-P energy: -21.713 bonds (distance) P-C4' energy: -17.150 flat angles C4'-P-C4' energy: -20.559 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -24.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -114.335645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.335645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.335645 (E_RNA) where: Base-Base interactions energy: -45.412 where: short stacking energy: -38.545 Base-Backbone interact. energy: 0.823 local terms energy: -69.746628 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -17.297 flat angles C4'-P-C4' energy: -9.337 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -7.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -112.488870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.488870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.488870 (E_RNA) where: Base-Base interactions energy: -48.382 where: short stacking energy: -28.593 Base-Backbone interact. energy: -1.378 local terms energy: -62.728733 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -23.720 flat angles C4'-P-C4' energy: -13.726 flat angles P-C4'-P energy: -15.829 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: 1, replica: 10 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -394.143033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.143033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.143033 (E_RNA) where: Base-Base interactions energy: -267.689 where: short stacking energy: -129.632 Base-Backbone interact. energy: -0.165 local terms energy: -126.289390 where: bonds (distance) C4'-P energy: -22.628 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.906 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: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -389.584878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.584878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.584878 (E_RNA) where: Base-Base interactions energy: -269.068 where: short stacking energy: -120.458 Base-Backbone interact. energy: -0.344 local terms energy: -120.173607 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -23.996 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -36.340 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: 9 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -383.389479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.389479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389479 (E_RNA) where: Base-Base interactions energy: -257.102 where: short stacking energy: -120.689 Base-Backbone interact. energy: -0.065 local terms energy: -126.221638 where: bonds (distance) C4'-P energy: -23.610 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -18.418 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: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -368.759837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.759837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.759837 (E_RNA) where: Base-Base interactions energy: -244.221 where: short stacking energy: -115.101 Base-Backbone interact. energy: -0.815 local terms energy: -123.723653 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -25.029 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -34.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -351.584058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.584058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.584058 (E_RNA) where: Base-Base interactions energy: -234.396 where: short stacking energy: -109.226 Base-Backbone interact. energy: -0.021 local terms energy: -117.167326 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -35.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -309.190181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.190181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.190181 (E_RNA) where: Base-Base interactions energy: -205.082 where: short stacking energy: -90.963 Base-Backbone interact. energy: -0.311 local terms energy: -103.797939 where: bonds (distance) C4'-P energy: -13.533 bonds (distance) P-C4' energy: -24.874 flat angles C4'-P-C4' energy: -21.962 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -303.850519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.850519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.850519 (E_RNA) where: Base-Base interactions energy: -202.977 where: short stacking energy: -90.647 Base-Backbone interact. energy: -0.047 local terms energy: -100.826787 where: bonds (distance) C4'-P energy: -15.877 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -26.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -303.199970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.199970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.199970 (E_RNA) where: Base-Base interactions energy: -204.308 where: short stacking energy: -95.640 Base-Backbone interact. energy: -0.100 local terms energy: -98.791716 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -16.805 flat angles C4'-P-C4' energy: -20.786 flat angles P-C4'-P energy: -12.837 tors. eta vs tors. theta energy: -25.097 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: 5 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -115.558844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.558844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.558844 (E_RNA) where: Base-Base interactions energy: -39.902 where: short stacking energy: -28.095 Base-Backbone interact. energy: -0.407 local terms energy: -75.250655 where: bonds (distance) C4'-P energy: -15.028 bonds (distance) P-C4' energy: -16.430 flat angles C4'-P-C4' energy: -22.168 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -5.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -99.812415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.812415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.812415 (E_RNA) where: Base-Base interactions energy: -40.573 where: short stacking energy: -31.281 Base-Backbone interact. energy: -0.380 local terms energy: -58.858952 where: bonds (distance) C4'-P energy: -20.050 bonds (distance) P-C4' energy: -16.596 flat angles C4'-P-C4' energy: -17.271 flat angles P-C4'-P energy: -6.754 tors. eta vs tors. theta energy: 1.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -395.503129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.503129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.503129 (E_RNA) where: Base-Base interactions energy: -264.140 where: short stacking energy: -120.431 Base-Backbone interact. energy: -0.008 local terms energy: -131.355275 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -27.182 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -39.592 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: 2 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -383.834360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.834360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.834360 (E_RNA) where: Base-Base interactions energy: -260.337 where: short stacking energy: -127.564 Base-Backbone interact. energy: -0.354 local terms energy: -123.143707 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.157 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -384.713869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.713869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.713869 (E_RNA) where: Base-Base interactions energy: -259.808 where: short stacking energy: -114.041 Base-Backbone interact. energy: -0.246 local terms energy: -124.660657 where: bonds (distance) C4'-P energy: -16.261 bonds (distance) P-C4' energy: -24.623 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -35.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -373.980342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.980342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.980342 (E_RNA) where: Base-Base interactions energy: -253.115 where: short stacking energy: -115.576 Base-Backbone interact. energy: -0.226 local terms energy: -120.639668 where: bonds (distance) C4'-P energy: -19.336 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -33.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -370.129831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.129831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.129831 (E_RNA) where: Base-Base interactions energy: -253.373 where: short stacking energy: -114.623 Base-Backbone interact. energy: -0.113 local terms energy: -116.643678 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -18.123 flat angles C4'-P-C4' energy: -23.129 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -36.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -313.714119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.714119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.714119 (E_RNA) where: Base-Base interactions energy: -217.239 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.098 local terms energy: -96.377193 where: bonds (distance) C4'-P energy: -12.783 bonds (distance) P-C4' energy: -16.799 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -16.845 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: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -309.222909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.222909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.222909 (E_RNA) where: Base-Base interactions energy: -204.085 where: short stacking energy: -94.660 Base-Backbone interact. energy: -0.150 local terms energy: -104.987934 where: bonds (distance) C4'-P energy: -18.670 bonds (distance) P-C4' energy: -18.530 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -16.680 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: 8, replica: 3 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -300.978826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.978826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.978826 (E_RNA) where: Base-Base interactions energy: -200.680 where: short stacking energy: -92.215 Base-Backbone interact. energy: -0.455 local terms energy: -99.843246 where: bonds (distance) C4'-P energy: -20.403 bonds (distance) P-C4' energy: -18.223 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -10.678 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: 9, replica: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -168.639022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.639022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.639022 (E_RNA) where: Base-Base interactions energy: -85.961 where: short stacking energy: -41.007 Base-Backbone interact. energy: -0.753 local terms energy: -81.925106 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -20.570 flat angles C4'-P-C4' energy: -15.822 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -123.164406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.164406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.164406 (E_RNA) where: Base-Base interactions energy: -57.094 where: short stacking energy: -30.010 Base-Backbone interact. energy: -1.302 local terms energy: -64.768220 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -20.140 flat angles C4'-P-C4' energy: -14.580 flat angles P-C4'-P energy: -7.127 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -393.468935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.468935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.468935 (E_RNA) where: Base-Base interactions energy: -263.760 where: short stacking energy: -123.536 Base-Backbone interact. energy: 1.504 local terms energy: -131.212692 where: bonds (distance) C4'-P energy: -24.976 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -35.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -381.869173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.869173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.869173 (E_RNA) where: Base-Base interactions energy: -261.658 where: short stacking energy: -117.989 Base-Backbone interact. energy: -0.190 local terms energy: -120.020836 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -24.060 flat angles C4'-P-C4' energy: -22.246 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -33.228 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: 2 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -383.241895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.241895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.241895 (E_RNA) where: Base-Base interactions energy: -256.587 where: short stacking energy: -120.552 Base-Backbone interact. energy: -0.035 local terms energy: -126.620602 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -26.070 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -367.008056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.008056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.008056 (E_RNA) where: Base-Base interactions energy: -251.575 where: short stacking energy: -116.636 Base-Backbone interact. energy: -0.793 local terms energy: -114.639887 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.839 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -16.788 tors. eta vs tors. theta energy: -34.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -358.837305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.837305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.837305 (E_RNA) where: Base-Base interactions energy: -242.979 where: short stacking energy: -105.078 Base-Backbone interact. energy: -0.003 local terms energy: -115.855690 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -18.423 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -14.436 tors. eta vs tors. theta energy: -36.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -331.793979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.793979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.793979 (E_RNA) where: Base-Base interactions energy: -220.605 where: short stacking energy: -96.407 Base-Backbone interact. energy: -0.096 local terms energy: -111.093092 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -19.183 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -14.308 tors. eta vs tors. theta energy: -31.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -309.390719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.390719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.390719 (E_RNA) where: Base-Base interactions energy: -213.215 where: short stacking energy: -91.506 Base-Backbone interact. energy: 0.290 local terms energy: -96.464987 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -18.719 flat angles C4'-P-C4' energy: -19.882 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: -26.148 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: 453 Temperature: 1.250000 Total energy: -293.668335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.668335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.668335 (E_RNA) where: Base-Base interactions energy: -204.231 where: short stacking energy: -93.101 Base-Backbone interact. energy: -0.164 local terms energy: -89.273368 where: bonds (distance) C4'-P energy: -10.846 bonds (distance) P-C4' energy: -16.204 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -24.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -171.853943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.853943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.853943 (E_RNA) where: Base-Base interactions energy: -94.502 where: short stacking energy: -55.610 Base-Backbone interact. energy: -0.843 local terms energy: -76.508936 where: bonds (distance) C4'-P energy: -14.607 bonds (distance) P-C4' energy: -16.404 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -14.106 tors. eta vs tors. theta energy: -11.087 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: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -114.858162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.858162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.858162 (E_RNA) where: Base-Base interactions energy: -36.709 where: short stacking energy: -37.120 Base-Backbone interact. energy: 0.580 local terms energy: -78.729485 where: bonds (distance) C4'-P energy: -17.308 bonds (distance) P-C4' energy: -23.700 flat angles C4'-P-C4' energy: -19.513 flat angles P-C4'-P energy: -14.040 tors. eta vs tors. theta energy: -4.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -390.764529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.764529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.764529 (E_RNA) where: Base-Base interactions energy: -268.595 where: short stacking energy: -119.298 Base-Backbone interact. energy: 0.899 local terms energy: -123.067964 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.091 flat angles C4'-P-C4' energy: -22.872 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -36.453 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: 10 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -390.547690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.547690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.547690 (E_RNA) where: Base-Base interactions energy: -270.915 where: short stacking energy: -128.447 Base-Backbone interact. energy: -0.016 local terms energy: -119.616372 where: bonds (distance) C4'-P energy: -16.513 bonds (distance) P-C4' energy: -18.578 flat angles C4'-P-C4' energy: -25.068 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -39.685 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: 4 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -374.291615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.291615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.291615 (E_RNA) where: Base-Base interactions energy: -258.201 where: short stacking energy: -120.920 Base-Backbone interact. energy: -0.474 local terms energy: -115.616856 where: bonds (distance) C4'-P energy: -19.403 bonds (distance) P-C4' energy: -15.996 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -36.010 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -375.900062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.900062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.900062 (E_RNA) where: Base-Base interactions energy: -255.541 where: short stacking energy: -115.981 Base-Backbone interact. energy: -0.293 local terms energy: -120.065900 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.891 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -9.085 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: 7 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -349.504257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.504257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.504257 (E_RNA) where: Base-Base interactions energy: -239.456 where: short stacking energy: -98.011 Base-Backbone interact. energy: -0.311 local terms energy: -109.736953 where: bonds (distance) C4'-P energy: -22.374 bonds (distance) P-C4' energy: -17.406 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -362.713202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.713202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.713202 (E_RNA) where: Base-Base interactions energy: -253.495 where: short stacking energy: -114.260 Base-Backbone interact. energy: 0.431 local terms energy: -109.649139 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -22.738 flat angles P-C4'-P energy: -12.181 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: 7, replica: 6 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -319.548176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.548176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.548176 (E_RNA) where: Base-Base interactions energy: -216.513 where: short stacking energy: -95.171 Base-Backbone interact. energy: -0.770 local terms energy: -102.265197 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -19.392 flat angles C4'-P-C4' energy: -18.018 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -27.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -274.165152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.165152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.165152 (E_RNA) where: Base-Base interactions energy: -189.209 where: short stacking energy: -76.489 Base-Backbone interact. energy: 0.522 local terms energy: -85.477394 where: bonds (distance) C4'-P energy: -18.116 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -18.986 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -15.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -164.099763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.099763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.099763 (E_RNA) where: Base-Base interactions energy: -92.271 where: short stacking energy: -47.544 Base-Backbone interact. energy: -0.059 local terms energy: -71.769349 where: bonds (distance) C4'-P energy: -18.660 bonds (distance) P-C4' energy: -23.323 flat angles C4'-P-C4' energy: -18.342 flat angles P-C4'-P energy: -3.612 tors. eta vs tors. theta energy: -7.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -113.243702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.243702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.243702 (E_RNA) where: Base-Base interactions energy: -34.180 where: short stacking energy: -31.920 Base-Backbone interact. energy: -0.088 local terms energy: -78.976053 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -18.832 flat angles C4'-P-C4' energy: -18.851 flat angles P-C4'-P energy: -13.331 tors. eta vs tors. theta energy: -6.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -396.506392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.506392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.506392 (E_RNA) where: Base-Base interactions energy: -276.666 where: short stacking energy: -127.447 Base-Backbone interact. energy: 0.137 local terms energy: -119.977167 where: bonds (distance) C4'-P energy: -24.085 bonds (distance) P-C4' energy: -16.504 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -17.015 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -384.885203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.885203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.885203 (E_RNA) where: Base-Base interactions energy: -264.500 where: short stacking energy: -116.089 Base-Backbone interact. energy: -1.134 local terms energy: -119.251192 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -21.808 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -18.201 tors. eta vs tors. theta energy: -32.537 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -373.734619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.734619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.734619 (E_RNA) where: Base-Base interactions energy: -253.364 where: short stacking energy: -119.683 Base-Backbone interact. energy: -0.003 local terms energy: -120.367232 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -23.787 flat angles P-C4'-P energy: -17.460 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: 455 Temperature: 1.050000 Total energy: -373.789946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.789946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.789946 (E_RNA) where: Base-Base interactions energy: -255.666 where: short stacking energy: -118.944 Base-Backbone interact. energy: -0.621 local terms energy: -117.503063 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -35.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -358.757633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.757633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.757633 (E_RNA) where: Base-Base interactions energy: -244.002 where: short stacking energy: -111.002 Base-Backbone interact. energy: -0.004 local terms energy: -114.751479 where: bonds (distance) C4'-P energy: -21.615 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -25.010 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -342.789377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.789377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.789377 (E_RNA) where: Base-Base interactions energy: -233.523 where: short stacking energy: -97.250 Base-Backbone interact. energy: -0.578 local terms energy: -108.687805 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -18.873 flat angles C4'-P-C4' energy: -22.945 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -30.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -343.328978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.328978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.328978 (E_RNA) where: Base-Base interactions energy: -231.372 where: short stacking energy: -104.009 Base-Backbone interact. energy: -1.289 local terms energy: -110.668649 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -20.816 flat angles C4'-P-C4' energy: -19.474 flat angles P-C4'-P energy: -16.554 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: 8, replica: 3 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -288.559168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.559168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.559168 (E_RNA) where: Base-Base interactions energy: -189.968 where: short stacking energy: -87.432 Base-Backbone interact. energy: -0.222 local terms energy: -98.369133 where: bonds (distance) C4'-P energy: -18.041 bonds (distance) P-C4' energy: -16.497 flat angles C4'-P-C4' energy: -22.622 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -22.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -149.298636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.298636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.298636 (E_RNA) where: Base-Base interactions energy: -75.266 where: short stacking energy: -44.629 Base-Backbone interact. energy: -0.044 local terms energy: -73.988888 where: bonds (distance) C4'-P energy: -18.522 bonds (distance) P-C4' energy: -20.218 flat angles C4'-P-C4' energy: -19.591 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -108.208403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.208403 (E_RNA) where: Base-Base interactions energy: -43.599 where: short stacking energy: -40.381 Base-Backbone interact. energy: -0.416 local terms energy: -64.193322 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.270 flat angles C4'-P-C4' energy: -13.734 flat angles P-C4'-P energy: -9.391 tors. eta vs tors. theta energy: -4.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -382.006449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.006449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.006449 (E_RNA) where: Base-Base interactions energy: -261.165 where: short stacking energy: -118.267 Base-Backbone interact. energy: -0.328 local terms energy: -120.513207 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -18.840 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -33.833 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: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -382.903703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.903703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.903703 (E_RNA) where: Base-Base interactions energy: -261.633 where: short stacking energy: -115.928 Base-Backbone interact. energy: -0.212 local terms energy: -121.058502 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -24.641 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -32.540 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: 10 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -376.496291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.496291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.496291 (E_RNA) where: Base-Base interactions energy: -258.885 where: short stacking energy: -115.564 Base-Backbone interact. energy: 0.088 local terms energy: -117.699078 where: bonds (distance) C4'-P energy: -20.347 bonds (distance) P-C4' energy: -20.025 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.555 tors. eta vs tors. theta energy: -33.791 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: 456 Temperature: 1.050000 Total energy: -367.344324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.344324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.344324 (E_RNA) where: Base-Base interactions energy: -246.478 where: short stacking energy: -110.307 Base-Backbone interact. energy: -0.988 local terms energy: -119.878277 where: bonds (distance) C4'-P energy: -19.289 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -23.356 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -360.673759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.673759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.673759 (E_RNA) where: Base-Base interactions energy: -244.575 where: short stacking energy: -110.249 Base-Backbone interact. energy: -0.029 local terms energy: -116.069101 where: bonds (distance) C4'-P energy: -20.864 bonds (distance) P-C4' energy: -23.091 flat angles C4'-P-C4' energy: -19.943 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -34.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -358.355319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.355319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.355319 (E_RNA) where: Base-Base interactions energy: -240.859 where: short stacking energy: -105.777 Base-Backbone interact. energy: -0.355 local terms energy: -117.141468 where: bonds (distance) C4'-P energy: -17.893 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -15.000 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -311.709143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.709143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.709143 (E_RNA) where: Base-Base interactions energy: -202.609 where: short stacking energy: -94.536 Base-Backbone interact. energy: -0.687 local terms energy: -108.413603 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -28.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -321.564183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.564183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.564183 (E_RNA) where: Base-Base interactions energy: -219.311 where: short stacking energy: -99.751 Base-Backbone interact. energy: -0.001 local terms energy: -102.252459 where: bonds (distance) C4'-P energy: -18.526 bonds (distance) P-C4' energy: -10.838 flat angles C4'-P-C4' energy: -25.605 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -152.730374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.730374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.730374 (E_RNA) where: Base-Base interactions energy: -96.798 where: short stacking energy: -49.069 Base-Backbone interact. energy: -0.296 local terms energy: -55.636323 where: bonds (distance) C4'-P energy: -19.183 bonds (distance) P-C4' energy: -14.898 flat angles C4'-P-C4' energy: -10.601 flat angles P-C4'-P energy: -11.645 tors. eta vs tors. theta energy: 0.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -109.995810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.995810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.995810 (E_RNA) where: Base-Base interactions energy: -34.713 where: short stacking energy: -34.058 Base-Backbone interact. energy: -0.241 local terms energy: -75.041674 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -20.022 flat angles P-C4'-P energy: -14.460 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: 9 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -395.236618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.236618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.236618 (E_RNA) where: Base-Base interactions energy: -264.104 where: short stacking energy: -117.104 Base-Backbone interact. energy: -0.611 local terms energy: -130.522209 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -390.232088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.232088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.232088 (E_RNA) where: Base-Base interactions energy: -270.019 where: short stacking energy: -127.458 Base-Backbone interact. energy: -0.267 local terms energy: -119.946464 where: bonds (distance) C4'-P energy: -19.992 bonds (distance) P-C4' energy: -18.553 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -378.997608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.997608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.997608 (E_RNA) where: Base-Base interactions energy: -259.813 where: short stacking energy: -114.001 Base-Backbone interact. energy: -0.290 local terms energy: -118.894876 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -376.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.192743 (E_RNA) where: Base-Base interactions energy: -255.804 where: short stacking energy: -113.178 Base-Backbone interact. energy: -0.040 local terms energy: -120.348610 where: bonds (distance) C4'-P energy: -22.085 bonds (distance) P-C4' energy: -18.533 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -365.929419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.929419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.929419 (E_RNA) where: Base-Base interactions energy: -250.167 where: short stacking energy: -106.897 Base-Backbone interact. energy: -0.575 local terms energy: -115.187101 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -20.055 flat angles C4'-P-C4' energy: -26.321 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -33.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -308.242741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.242741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.242741 (E_RNA) where: Base-Base interactions energy: -201.793 where: short stacking energy: -92.709 Base-Backbone interact. energy: -0.343 local terms energy: -106.107307 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -16.913 flat angles C4'-P-C4' energy: -25.062 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -26.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -341.531685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.531685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.531685 (E_RNA) where: Base-Base interactions energy: -230.868 where: short stacking energy: -107.120 Base-Backbone interact. energy: 0.972 local terms energy: -111.635159 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -21.879 flat angles C4'-P-C4' energy: -20.428 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -315.913212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.913212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.913212 (E_RNA) where: Base-Base interactions energy: -212.590 where: short stacking energy: -92.305 Base-Backbone interact. energy: 1.152 local terms energy: -104.474401 where: bonds (distance) C4'-P energy: -14.740 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -21.830 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -26.034 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -119.040424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.040424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.040424 (E_RNA) where: Base-Base interactions energy: -50.347 where: short stacking energy: -40.808 Base-Backbone interact. energy: -0.368 local terms energy: -68.325056 where: bonds (distance) C4'-P energy: -20.236 bonds (distance) P-C4' energy: -19.926 flat angles C4'-P-C4' energy: -15.971 flat angles P-C4'-P energy: -12.115 tors. eta vs tors. theta energy: -0.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -112.558139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.558139 (E_RNA) where: Base-Base interactions energy: -48.971 where: short stacking energy: -43.111 Base-Backbone interact. energy: -0.333 local terms energy: -63.254285 where: bonds (distance) C4'-P energy: -16.050 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -14.707 flat angles P-C4'-P energy: -11.635 tors. eta vs tors. theta energy: 2.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -385.428395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.428395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.428395 (E_RNA) where: Base-Base interactions energy: -257.955 where: short stacking energy: -119.169 Base-Backbone interact. energy: -0.307 local terms energy: -127.166667 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -21.214 flat angles C4'-P-C4' energy: -26.102 flat angles P-C4'-P energy: -17.903 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: 2, replica: 9 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -389.039051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.039051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.039051 (E_RNA) where: Base-Base interactions energy: -258.574 where: short stacking energy: -111.847 Base-Backbone interact. energy: -0.620 local terms energy: -129.844856 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -36.450 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: 3, replica: 7 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -383.775227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.775227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.775227 (E_RNA) where: Base-Base interactions energy: -262.987 where: short stacking energy: -113.725 Base-Backbone interact. energy: -0.640 local terms energy: -120.147880 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -23.763 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -32.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -374.097463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.097463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.097463 (E_RNA) where: Base-Base interactions energy: -251.922 where: short stacking energy: -112.009 Base-Backbone interact. energy: -0.317 local terms energy: -121.858680 where: bonds (distance) C4'-P energy: -21.145 bonds (distance) P-C4' energy: -18.849 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -38.515 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: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -370.503376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.503376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.503376 (E_RNA) where: Base-Base interactions energy: -246.842 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.002 local terms energy: -123.659432 where: bonds (distance) C4'-P energy: -24.805 bonds (distance) P-C4' energy: -19.274 flat angles C4'-P-C4' energy: -24.828 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -37.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -307.671790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.671790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.671790 (E_RNA) where: Base-Base interactions energy: -205.605 where: short stacking energy: -98.152 Base-Backbone interact. energy: -0.641 local terms energy: -101.425736 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -20.180 flat angles C4'-P-C4' energy: -17.251 flat angles P-C4'-P energy: -14.549 tors. eta vs tors. theta energy: -27.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -324.885787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.885787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.885787 (E_RNA) where: Base-Base interactions energy: -215.467 where: short stacking energy: -88.925 Base-Backbone interact. energy: -0.065 local terms energy: -109.353268 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -30.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -300.032066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.032066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.032066 (E_RNA) where: Base-Base interactions energy: -197.346 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.026 local terms energy: -102.659486 where: bonds (distance) C4'-P energy: -16.134 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -22.843 flat angles P-C4'-P energy: -12.491 tors. eta vs tors. theta energy: -28.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -139.183387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.183387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.183387 (E_RNA) where: Base-Base interactions energy: -57.204 where: short stacking energy: -49.518 Base-Backbone interact. energy: -2.139 local terms energy: -79.840692 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -20.870 flat angles C4'-P-C4' energy: -16.019 flat angles P-C4'-P energy: -11.463 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -102.233999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.233999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.233999 (E_RNA) where: Base-Base interactions energy: -35.560 where: short stacking energy: -27.935 Base-Backbone interact. energy: -0.059 local terms energy: -66.614141 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -18.202 flat angles C4'-P-C4' energy: -14.171 flat angles P-C4'-P energy: -8.547 tors. eta vs tors. theta energy: -4.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -397.120265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.120265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.120265 (E_RNA) where: Base-Base interactions energy: -269.632 where: short stacking energy: -127.388 Base-Backbone interact. energy: -0.692 local terms energy: -126.797105 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.430 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -40.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -395.144309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.144309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.144309 (E_RNA) where: Base-Base interactions energy: -265.861 where: short stacking energy: -121.574 Base-Backbone interact. energy: -0.196 local terms energy: -129.087390 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -37.757 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: 9 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -390.482686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.482686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.482686 (E_RNA) where: Base-Base interactions energy: -264.339 where: short stacking energy: -116.837 Base-Backbone interact. energy: -0.577 local terms energy: -125.566655 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -38.690 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: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -369.682943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682943 (E_RNA) where: Base-Base interactions energy: -250.958 where: short stacking energy: -108.037 Base-Backbone interact. energy: -0.056 local terms energy: -118.669353 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -22.457 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -34.060 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: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -366.346100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.346100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.346100 (E_RNA) where: Base-Base interactions energy: -246.174 where: short stacking energy: -110.753 Base-Backbone interact. energy: -0.806 local terms energy: -119.366347 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -32.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -304.235577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.235577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.235577 (E_RNA) where: Base-Base interactions energy: -208.556 where: short stacking energy: -83.761 Base-Backbone interact. energy: -0.546 local terms energy: -95.134247 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -19.739 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -299.746005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.746005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.746005 (E_RNA) where: Base-Base interactions energy: -199.555 where: short stacking energy: -83.474 Base-Backbone interact. energy: -0.322 local terms energy: -99.868553 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -17.758 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -13.595 tors. eta vs tors. theta energy: -24.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -276.274505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.274505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.274505 (E_RNA) where: Base-Base interactions energy: -181.966 where: short stacking energy: -81.299 Base-Backbone interact. energy: -0.344 local terms energy: -93.964773 where: bonds (distance) C4'-P energy: -11.858 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -13.461 tors. eta vs tors. theta energy: -21.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -125.058078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.058078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.058078 (E_RNA) where: Base-Base interactions energy: -59.380 where: short stacking energy: -58.996 Base-Backbone interact. energy: -0.100 local terms energy: -65.578058 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -16.076 flat angles C4'-P-C4' energy: -13.196 flat angles P-C4'-P energy: -10.139 tors. eta vs tors. theta energy: -9.953 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: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -122.256561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.256561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.256561 (E_RNA) where: Base-Base interactions energy: -49.669 where: short stacking energy: -35.049 Base-Backbone interact. energy: -0.266 local terms energy: -72.321477 where: bonds (distance) C4'-P energy: -21.535 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -18.555 flat angles P-C4'-P energy: -13.463 tors. eta vs tors. theta energy: 2.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -387.485981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.485981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.485981 (E_RNA) where: Base-Base interactions energy: -264.141 where: short stacking energy: -119.097 Base-Backbone interact. energy: -0.469 local terms energy: -122.875830 where: bonds (distance) C4'-P energy: -18.165 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -388.111152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.111152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.111152 (E_RNA) where: Base-Base interactions energy: -265.777 where: short stacking energy: -118.212 Base-Backbone interact. energy: -0.777 local terms energy: -121.557658 where: bonds (distance) C4'-P energy: -15.528 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -37.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -382.085833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.085833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.085833 (E_RNA) where: Base-Base interactions energy: -263.116 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.644 local terms energy: -118.326104 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.554 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -34.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -375.563677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.563677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.563677 (E_RNA) where: Base-Base interactions energy: -255.553 where: short stacking energy: -106.436 Base-Backbone interact. energy: -0.008 local terms energy: -120.002938 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -33.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -357.582901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.582901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.582901 (E_RNA) where: Base-Base interactions energy: -242.562 where: short stacking energy: -101.886 Base-Backbone interact. energy: -0.588 local terms energy: -114.432282 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -18.716 flat angles C4'-P-C4' energy: -21.895 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -301.323728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.323728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.323728 (E_RNA) where: Base-Base interactions energy: -207.453 where: short stacking energy: -92.292 Base-Backbone interact. energy: 1.342 local terms energy: -95.212536 where: bonds (distance) C4'-P energy: -16.592 bonds (distance) P-C4' energy: -19.694 flat angles C4'-P-C4' energy: -18.704 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -24.014 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: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -314.117246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.117246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.117246 (E_RNA) where: Base-Base interactions energy: -212.453 where: short stacking energy: -90.533 Base-Backbone interact. energy: -0.308 local terms energy: -101.356201 where: bonds (distance) C4'-P energy: -17.869 bonds (distance) P-C4' energy: -20.472 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -14.543 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -295.360787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.360787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.360787 (E_RNA) where: Base-Base interactions energy: -189.793 where: short stacking energy: -82.541 Base-Backbone interact. energy: -0.127 local terms energy: -105.440770 where: bonds (distance) C4'-P energy: -18.893 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -20.174 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: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -111.029541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.029541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.029541 (E_RNA) where: Base-Base interactions energy: -39.920 where: short stacking energy: -35.991 Base-Backbone interact. energy: -0.206 local terms energy: -70.903200 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -12.162 flat angles P-C4'-P energy: -15.673 tors. eta vs tors. theta energy: 0.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -113.931420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.931420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.931420 (E_RNA) where: Base-Base interactions energy: -36.391 where: short stacking energy: -35.049 Base-Backbone interact. energy: -0.852 local terms energy: -76.689277 where: bonds (distance) C4'-P energy: -24.135 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -20.978 flat angles P-C4'-P energy: -3.606 tors. eta vs tors. theta energy: -5.771 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: 10 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -392.812376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.812376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.812376 (E_RNA) where: Base-Base interactions energy: -267.106 where: short stacking energy: -115.549 Base-Backbone interact. energy: -0.495 local terms energy: -125.210616 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -25.758 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -34.588 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -383.739950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.739950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.739950 (E_RNA) where: Base-Base interactions energy: -264.185 where: short stacking energy: -117.681 Base-Backbone interact. energy: -0.024 local terms energy: -119.531499 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -23.423 flat angles C4'-P-C4' energy: -24.344 flat angles P-C4'-P energy: -14.773 tors. eta vs tors. theta energy: -35.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -385.508303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.508303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.508303 (E_RNA) where: Base-Base interactions energy: -261.901 where: short stacking energy: -117.269 Base-Backbone interact. energy: -1.722 local terms energy: -121.885184 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -19.015 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -15.900 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -364.711223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.711223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.711223 (E_RNA) where: Base-Base interactions energy: -251.477 where: short stacking energy: -110.562 Base-Backbone interact. energy: -0.039 local terms energy: -113.194942 where: bonds (distance) C4'-P energy: -19.065 bonds (distance) P-C4' energy: -17.399 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -33.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -358.921817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.921817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.921817 (E_RNA) where: Base-Base interactions energy: -241.349 where: short stacking energy: -106.019 Base-Backbone interact. energy: -1.170 local terms energy: -116.402843 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.473 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -29.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -314.194482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.194482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.194482 (E_RNA) where: Base-Base interactions energy: -205.440 where: short stacking energy: -84.828 Base-Backbone interact. energy: -0.131 local terms energy: -108.623265 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -19.441 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -21.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -300.610059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.610059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.610059 (E_RNA) where: Base-Base interactions energy: -196.495 where: short stacking energy: -86.810 Base-Backbone interact. energy: -0.249 local terms energy: -103.866266 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -21.661 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -25.147 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: 6 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -298.160392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.160392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.160392 (E_RNA) where: Base-Base interactions energy: -192.516 where: short stacking energy: -77.560 Base-Backbone interact. energy: -0.222 local terms energy: -105.422617 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.640 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -11.439 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: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -108.050978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.050978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.050978 (E_RNA) where: Base-Base interactions energy: -48.251 where: short stacking energy: -35.164 Base-Backbone interact. energy: 4.528 local terms energy: -64.327951 where: bonds (distance) C4'-P energy: -19.445 bonds (distance) P-C4' energy: -16.099 flat angles C4'-P-C4' energy: -18.330 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: 2.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -102.061266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -102.061266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -102.061266 (E_RNA) where: Base-Base interactions energy: -36.765 where: short stacking energy: -30.364 Base-Backbone interact. energy: 1.831 local terms energy: -67.127388 where: bonds (distance) C4'-P energy: -12.023 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -23.827 flat angles P-C4'-P energy: -11.362 tors. eta vs tors. theta energy: 3.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -384.861680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.861680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.861680 (E_RNA) where: Base-Base interactions energy: -264.175 where: short stacking energy: -119.179 Base-Backbone interact. energy: -0.589 local terms energy: -120.097768 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -24.014 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -389.482280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.482280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.482280 (E_RNA) where: Base-Base interactions energy: -264.212 where: short stacking energy: -125.825 Base-Backbone interact. energy: -0.280 local terms energy: -124.990565 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -25.130 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -36.611 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: 462 Temperature: 1.000000 Total energy: -370.955225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.955225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.955225 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -113.045 Base-Backbone interact. energy: -0.872 local terms energy: -117.941741 where: bonds (distance) C4'-P energy: -20.136 bonds (distance) P-C4' energy: -19.547 flat angles C4'-P-C4' energy: -24.383 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -34.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -369.002588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.002588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.002588 (E_RNA) where: Base-Base interactions energy: -253.081 where: short stacking energy: -109.283 Base-Backbone interact. energy: -0.305 local terms energy: -115.615768 where: bonds (distance) C4'-P energy: -13.589 bonds (distance) P-C4' energy: -22.579 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -35.767 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: 4 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -361.164711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.164711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.164711 (E_RNA) where: Base-Base interactions energy: -244.400 where: short stacking energy: -115.140 Base-Backbone interact. energy: -0.051 local terms energy: -116.713761 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -17.114 flat angles C4'-P-C4' energy: -25.480 flat angles P-C4'-P energy: -18.062 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -301.377681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.377681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.377681 (E_RNA) where: Base-Base interactions energy: -206.165 where: short stacking energy: -91.636 Base-Backbone interact. energy: -0.078 local terms energy: -95.135454 where: bonds (distance) C4'-P energy: -23.285 bonds (distance) P-C4' energy: -19.871 flat angles C4'-P-C4' energy: -17.316 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -20.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -315.667046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.667046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.667046 (E_RNA) where: Base-Base interactions energy: -211.700 where: short stacking energy: -95.534 Base-Backbone interact. energy: -0.602 local terms energy: -103.365496 where: bonds (distance) C4'-P energy: -13.039 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -19.905 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -26.932 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: 8, replica: 3 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -297.156012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.156012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.156012 (E_RNA) where: Base-Base interactions energy: -183.932 where: short stacking energy: -83.407 Base-Backbone interact. energy: -0.961 local terms energy: -112.263235 where: bonds (distance) C4'-P energy: -27.745 bonds (distance) P-C4' energy: -15.552 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -28.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -111.659542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.659542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.659542 (E_RNA) where: Base-Base interactions energy: -43.766 where: short stacking energy: -31.328 Base-Backbone interact. energy: 2.063 local terms energy: -69.956402 where: bonds (distance) C4'-P energy: -16.800 bonds (distance) P-C4' energy: -16.739 flat angles C4'-P-C4' energy: -23.034 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -1.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -105.707324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.707324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.707324 (E_RNA) where: Base-Base interactions energy: -38.452 where: short stacking energy: -25.198 Base-Backbone interact. energy: -0.348 local terms energy: -66.906560 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -20.107 flat angles C4'-P-C4' energy: -16.293 flat angles P-C4'-P energy: -10.852 tors. eta vs tors. theta energy: -0.545 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: 10 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -400.961003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.961003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.961003 (E_RNA) where: Base-Base interactions energy: -272.555 where: short stacking energy: -128.881 Base-Backbone interact. energy: -0.042 local terms energy: -128.364505 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -20.175 tors. eta vs tors. theta energy: -40.054 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: 7 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -384.871462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.871462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.871462 (E_RNA) where: Base-Base interactions energy: -258.521 where: short stacking energy: -119.389 Base-Backbone interact. energy: -1.029 local terms energy: -125.321421 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -20.999 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: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -376.932320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.932320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.932320 (E_RNA) where: Base-Base interactions energy: -258.549 where: short stacking energy: -114.498 Base-Backbone interact. energy: 0.479 local terms energy: -118.861886 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -14.241 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -371.660993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.660993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.660993 (E_RNA) where: Base-Base interactions energy: -251.948 where: short stacking energy: -116.241 Base-Backbone interact. energy: -0.206 local terms energy: -119.507684 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.926 flat angles P-C4'-P energy: -15.546 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -373.519286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519286 (E_RNA) where: Base-Base interactions energy: -247.516 where: short stacking energy: -113.310 Base-Backbone interact. energy: -0.736 local terms energy: -125.267456 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -20.336 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -37.281 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: 6, replica: 6 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -307.443729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.443729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.443729 (E_RNA) where: Base-Base interactions energy: -203.034 where: short stacking energy: -91.553 Base-Backbone interact. energy: -0.131 local terms energy: -104.278260 where: bonds (distance) C4'-P energy: -19.788 bonds (distance) P-C4' energy: -22.928 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -13.901 tors. eta vs tors. theta energy: -26.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -295.781623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.781623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.781623 (E_RNA) where: Base-Base interactions energy: -193.363 where: short stacking energy: -80.106 Base-Backbone interact. energy: -0.341 local terms energy: -102.078368 where: bonds (distance) C4'-P energy: -15.602 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -23.002 flat angles P-C4'-P energy: -12.475 tors. eta vs tors. theta energy: -26.247 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: 3 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -305.711752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.711752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.711752 (E_RNA) where: Base-Base interactions energy: -203.140 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.954 local terms energy: -101.617710 where: bonds (distance) C4'-P energy: -13.738 bonds (distance) P-C4' energy: -23.030 flat angles C4'-P-C4' energy: -24.070 flat angles P-C4'-P energy: -16.506 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: 9, replica: 1 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -127.217615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.217615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.217615 (E_RNA) where: Base-Base interactions energy: -61.223 where: short stacking energy: -39.256 Base-Backbone interact. energy: -0.128 local terms energy: -65.867310 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -19.143 flat angles C4'-P-C4' energy: -19.560 flat angles P-C4'-P energy: -8.712 tors. eta vs tors. theta energy: 1.258 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: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -112.004006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.004006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.004006 (E_RNA) where: Base-Base interactions energy: -38.009 where: short stacking energy: -35.932 Base-Backbone interact. energy: 0.634 local terms energy: -74.629740 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -17.381 flat angles P-C4'-P energy: -10.895 tors. eta vs tors. theta energy: 0.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -394.260490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.260490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.260490 (E_RNA) where: Base-Base interactions energy: -263.156 where: short stacking energy: -121.755 Base-Backbone interact. energy: -0.050 local terms energy: -131.053898 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -22.639 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -380.328227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.328227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.328227 (E_RNA) where: Base-Base interactions energy: -258.766 where: short stacking energy: -111.472 Base-Backbone interact. energy: -0.788 local terms energy: -120.773650 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -15.793 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: 3, replica: 2 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -380.460204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.460204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.460204 (E_RNA) where: Base-Base interactions energy: -255.067 where: short stacking energy: -108.140 Base-Backbone interact. energy: -0.461 local terms energy: -124.932409 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -21.858 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -36.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -375.099860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.099860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.099860 (E_RNA) where: Base-Base interactions energy: -252.141 where: short stacking energy: -115.852 Base-Backbone interact. energy: -0.023 local terms energy: -122.935108 where: bonds (distance) C4'-P energy: -22.488 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -23.408 flat angles P-C4'-P energy: -20.434 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -360.168883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.168883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.168883 (E_RNA) where: Base-Base interactions energy: -247.848 where: short stacking energy: -105.910 Base-Backbone interact. energy: -0.055 local terms energy: -112.266622 where: bonds (distance) C4'-P energy: -19.175 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -20.519 flat angles P-C4'-P energy: -14.766 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -313.846549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.846549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.846549 (E_RNA) where: Base-Base interactions energy: -213.651 where: short stacking energy: -85.635 Base-Backbone interact. energy: 1.153 local terms energy: -101.349360 where: bonds (distance) C4'-P energy: -18.499 bonds (distance) P-C4' energy: -23.236 flat angles C4'-P-C4' energy: -16.754 flat angles P-C4'-P energy: -17.243 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: 3 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -300.584646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.584646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.584646 (E_RNA) where: Base-Base interactions energy: -202.441 where: short stacking energy: -82.412 Base-Backbone interact. energy: -0.031 local terms energy: -98.112930 where: bonds (distance) C4'-P energy: -12.646 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -17.361 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -32.863 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: 8 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -297.462767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.462767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.462767 (E_RNA) where: Base-Base interactions energy: -194.169 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.194 local terms energy: -103.099249 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -17.390 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -14.687 tors. eta vs tors. theta energy: -27.325 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: 464 Temperature: 1.300000 Total energy: -120.672197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -120.672197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -120.672197 (E_RNA) where: Base-Base interactions energy: -53.238 where: short stacking energy: -41.609 Base-Backbone interact. energy: 0.995 local terms energy: -68.430106 where: bonds (distance) C4'-P energy: -22.721 bonds (distance) P-C4' energy: -13.290 flat angles C4'-P-C4' energy: -21.018 flat angles P-C4'-P energy: -6.442 tors. eta vs tors. theta energy: -4.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -101.270610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.270610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.270610 (E_RNA) where: Base-Base interactions energy: -33.475 where: short stacking energy: -34.309 Base-Backbone interact. energy: 1.773 local terms energy: -69.569214 where: bonds (distance) C4'-P energy: -22.802 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -14.560 flat angles P-C4'-P energy: -8.218 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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -391.794539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.794539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.794539 (E_RNA) where: Base-Base interactions energy: -265.758 where: short stacking energy: -116.801 Base-Backbone interact. energy: -0.792 local terms energy: -125.244480 where: bonds (distance) C4'-P energy: -18.243 bonds (distance) P-C4' energy: -25.954 flat angles C4'-P-C4' energy: -24.190 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -36.595 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: 10 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -388.536770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.536770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.536770 (E_RNA) where: Base-Base interactions energy: -267.628 where: short stacking energy: -121.974 Base-Backbone interact. energy: -0.631 local terms energy: -120.278208 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -20.698 flat angles C4'-P-C4' energy: -24.848 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -35.646 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: 3, replica: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -385.134329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134329 (E_RNA) where: Base-Base interactions energy: -265.778 where: short stacking energy: -120.818 Base-Backbone interact. energy: -1.067 local terms energy: -118.289188 where: bonds (distance) C4'-P energy: -20.922 bonds (distance) P-C4' energy: -19.695 flat angles C4'-P-C4' energy: -24.878 flat angles P-C4'-P energy: -17.954 tors. eta vs tors. theta energy: -34.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -366.308302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.308302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.308302 (E_RNA) where: Base-Base interactions energy: -254.354 where: short stacking energy: -105.692 Base-Backbone interact. energy: -0.185 local terms energy: -111.769389 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -18.927 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -11.207 tors. eta vs tors. theta energy: -33.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -366.055512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.055512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.055512 (E_RNA) where: Base-Base interactions energy: -253.701 where: short stacking energy: -111.971 Base-Backbone interact. energy: -0.415 local terms energy: -111.939789 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -19.389 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -32.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -351.633471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.633471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.633471 (E_RNA) where: Base-Base interactions energy: -240.860 where: short stacking energy: -107.084 Base-Backbone interact. energy: -0.165 local terms energy: -110.609048 where: bonds (distance) C4'-P energy: -17.507 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -21.234 flat angles P-C4'-P energy: -16.398 tors. eta vs tors. theta energy: -32.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -336.527119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.527119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.527119 (E_RNA) where: Base-Base interactions energy: -225.053 where: short stacking energy: -100.293 Base-Backbone interact. energy: -0.062 local terms energy: -111.412237 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -30.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -296.491592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.491592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.491592 (E_RNA) where: Base-Base interactions energy: -198.124 where: short stacking energy: -89.642 Base-Backbone interact. energy: -0.863 local terms energy: -97.504338 where: bonds (distance) C4'-P energy: -13.015 bonds (distance) P-C4' energy: -22.982 flat angles C4'-P-C4' energy: -22.555 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -26.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -126.311473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.311473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.311473 (E_RNA) where: Base-Base interactions energy: -31.936 where: short stacking energy: -31.937 Base-Backbone interact. energy: -0.195 local terms energy: -94.180860 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -23.750 flat angles P-C4'-P energy: -11.516 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: 10, replica: 5 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -115.586270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.586270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.586270 (E_RNA) where: Base-Base interactions energy: -49.956 where: short stacking energy: -33.691 Base-Backbone interact. energy: -0.735 local terms energy: -64.895443 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -17.993 flat angles C4'-P-C4' energy: -14.811 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: 1.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -395.479369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.479369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.479369 (E_RNA) where: Base-Base interactions energy: -267.115 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.171 local terms energy: -128.193021 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -19.751 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: 10 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -389.818580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.818580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.818580 (E_RNA) where: Base-Base interactions energy: -271.296 where: short stacking energy: -110.650 Base-Backbone interact. energy: -0.294 local terms energy: -118.229182 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -22.913 flat angles P-C4'-P energy: -15.736 tors. eta vs tors. theta energy: -34.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -379.755865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.755865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.755865 (E_RNA) where: Base-Base interactions energy: -251.476 where: short stacking energy: -119.553 Base-Backbone interact. energy: -0.001 local terms energy: -128.279521 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -19.361 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -338.379716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.379716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.379716 (E_RNA) where: Base-Base interactions energy: -230.809 where: short stacking energy: -98.927 Base-Backbone interact. energy: -0.106 local terms energy: -107.464690 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -16.093 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -9.720 tors. eta vs tors. theta energy: -34.645 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: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -374.915021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.915021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.915021 (E_RNA) where: Base-Base interactions energy: -255.106 where: short stacking energy: -115.274 Base-Backbone interact. energy: -1.204 local terms energy: -118.605087 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -20.430 flat angles C4'-P-C4' energy: -25.119 flat angles P-C4'-P energy: -14.445 tors. eta vs tors. theta energy: -36.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -361.842937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.842937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.842937 (E_RNA) where: Base-Base interactions energy: -248.623 where: short stacking energy: -109.543 Base-Backbone interact. energy: -0.042 local terms energy: -113.178009 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -19.873 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -34.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -302.725191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.725191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.725191 (E_RNA) where: Base-Base interactions energy: -198.676 where: short stacking energy: -82.447 Base-Backbone interact. energy: -1.096 local terms energy: -102.952852 where: bonds (distance) C4'-P energy: -16.925 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -11.530 tors. eta vs tors. theta energy: -23.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -329.097999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.097999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.097999 (E_RNA) where: Base-Base interactions energy: -232.169 where: short stacking energy: -99.634 Base-Backbone interact. energy: -0.418 local terms energy: -96.510915 where: bonds (distance) C4'-P energy: -15.635 bonds (distance) P-C4' energy: -19.777 flat angles C4'-P-C4' energy: -18.139 flat angles P-C4'-P energy: -12.929 tors. eta vs tors. theta energy: -30.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -122.207327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.207327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.207327 (E_RNA) where: Base-Base interactions energy: -61.872 where: short stacking energy: -48.251 Base-Backbone interact. energy: 1.058 local terms energy: -61.393016 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -22.259 flat angles C4'-P-C4' energy: -16.006 flat angles P-C4'-P energy: 5.514 tors. eta vs tors. theta energy: -5.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -166.754971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.754971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.754971 (E_RNA) where: Base-Base interactions energy: -74.422 where: short stacking energy: -31.787 Base-Backbone interact. energy: -0.317 local terms energy: -92.015388 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -18.506 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -388.990885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.990885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.990885 (E_RNA) where: Base-Base interactions energy: -261.592 where: short stacking energy: -114.342 Base-Backbone interact. energy: -0.067 local terms energy: -127.331893 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -21.866 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -385.948153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.948153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.948153 (E_RNA) where: Base-Base interactions energy: -260.495 where: short stacking energy: -117.164 Base-Backbone interact. energy: -0.007 local terms energy: -125.445942 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -25.040 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -383.254204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.254204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.254204 (E_RNA) where: Base-Base interactions energy: -262.836 where: short stacking energy: -111.856 Base-Backbone interact. energy: -0.005 local terms energy: -120.413076 where: bonds (distance) C4'-P energy: -19.928 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -33.583 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: 6 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -369.380356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.380356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.380356 (E_RNA) where: Base-Base interactions energy: -243.900 where: short stacking energy: -112.930 Base-Backbone interact. energy: -0.027 local terms energy: -125.452997 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -19.725 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.724 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -349.495518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.495518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.495518 (E_RNA) where: Base-Base interactions energy: -234.804 where: short stacking energy: -87.437 Base-Backbone interact. energy: -0.568 local terms energy: -114.123041 where: bonds (distance) C4'-P energy: -22.827 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -21.531 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: -31.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -361.810453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.810453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.810453 (E_RNA) where: Base-Base interactions energy: -248.728 where: short stacking energy: -110.345 Base-Backbone interact. energy: -0.010 local terms energy: -113.072623 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -18.446 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.988 tors. eta vs tors. theta energy: -33.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -310.964275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.964275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.964275 (E_RNA) where: Base-Base interactions energy: -214.895 where: short stacking energy: -88.144 Base-Backbone interact. energy: -0.157 local terms energy: -95.912210 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -16.887 flat angles C4'-P-C4' energy: -20.121 flat angles P-C4'-P energy: -4.518 tors. eta vs tors. theta energy: -31.459 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: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -303.397909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.397909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.397909 (E_RNA) where: Base-Base interactions energy: -200.262 where: short stacking energy: -84.157 Base-Backbone interact. energy: -0.339 local terms energy: -102.796651 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -18.041 flat angles C4'-P-C4' energy: -22.448 flat angles P-C4'-P energy: -14.794 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: 9, replica: 5 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -125.004470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.004470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.004470 (E_RNA) where: Base-Base interactions energy: -49.131 where: short stacking energy: -39.758 Base-Backbone interact. energy: -0.029 local terms energy: -75.844099 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -18.406 flat angles C4'-P-C4' energy: -21.983 flat angles P-C4'-P energy: -13.306 tors. eta vs tors. theta energy: -3.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -154.961498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.961498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.961498 (E_RNA) where: Base-Base interactions energy: -83.458 where: short stacking energy: -39.260 Base-Backbone interact. energy: -1.298 local terms energy: -70.205623 where: bonds (distance) C4'-P energy: -17.697 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -17.976 flat angles P-C4'-P energy: -9.122 tors. eta vs tors. theta energy: -2.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -378.788706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.788706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.788706 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -110.017 Base-Backbone interact. energy: -0.007 local terms energy: -122.842394 where: bonds (distance) C4'-P energy: -25.430 bonds (distance) P-C4' energy: -23.300 flat angles C4'-P-C4' energy: -22.886 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -34.697 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: 2, replica: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -388.533448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.533448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.533448 (E_RNA) where: Base-Base interactions energy: -258.009 where: short stacking energy: -118.885 Base-Backbone interact. energy: -0.002 local terms energy: -130.522428 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -19.168 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -377.548266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.548266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.548266 (E_RNA) where: Base-Base interactions energy: -243.701 where: short stacking energy: -110.881 Base-Backbone interact. energy: -0.076 local terms energy: -133.771057 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -26.787 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -34.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -377.744067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.744067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.744067 (E_RNA) where: Base-Base interactions energy: -250.854 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.787 local terms energy: -126.103160 where: bonds (distance) C4'-P energy: -20.194 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -15.092 tors. eta vs tors. theta energy: -39.563 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: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -374.891744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.891744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.891744 (E_RNA) where: Base-Base interactions energy: -264.272 where: short stacking energy: -110.324 Base-Backbone interact. energy: -0.001 local terms energy: -110.618711 where: bonds (distance) C4'-P energy: -14.083 bonds (distance) P-C4' energy: -17.726 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -18.785 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: 6, replica: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -350.186041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.186041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.186041 (E_RNA) where: Base-Base interactions energy: -239.254 where: short stacking energy: -107.528 Base-Backbone interact. energy: -0.075 local terms energy: -110.857050 where: bonds (distance) C4'-P energy: -14.638 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -13.458 tors. eta vs tors. theta energy: -33.247 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: 468 Temperature: 1.200000 Total energy: -328.726370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.726370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.726370 (E_RNA) where: Base-Base interactions energy: -224.289 where: short stacking energy: -90.681 Base-Backbone interact. energy: -0.020 local terms energy: -104.417882 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -20.029 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -26.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -317.250475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.250475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.250475 (E_RNA) where: Base-Base interactions energy: -216.535 where: short stacking energy: -106.623 Base-Backbone interact. energy: -1.712 local terms energy: -99.003929 where: bonds (distance) C4'-P energy: -23.523 bonds (distance) P-C4' energy: -13.522 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -10.034 tors. eta vs tors. theta energy: -27.086 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -114.782051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.782051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.782051 (E_RNA) where: Base-Base interactions energy: -44.842 where: short stacking energy: -42.478 Base-Backbone interact. energy: -0.160 local terms energy: -69.779792 where: bonds (distance) C4'-P energy: -15.147 bonds (distance) P-C4' energy: -17.301 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -15.193 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: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -113.597965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.597965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.597965 (E_RNA) where: Base-Base interactions energy: -56.638 where: short stacking energy: -34.253 Base-Backbone interact. energy: 0.930 local terms energy: -57.889810 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -19.691 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -6.556 tors. eta vs tors. theta energy: 4.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -389.767395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.767395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.767395 (E_RNA) where: Base-Base interactions energy: -267.330 where: short stacking energy: -111.839 Base-Backbone interact. energy: -0.424 local terms energy: -122.013724 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -25.396 flat angles P-C4'-P energy: -16.403 tors. eta vs tors. theta energy: -34.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -381.807536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.807536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.807536 (E_RNA) where: Base-Base interactions energy: -257.475 where: short stacking energy: -123.196 Base-Backbone interact. energy: -0.044 local terms energy: -124.288268 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -19.526 flat angles C4'-P-C4' energy: -26.571 flat angles P-C4'-P energy: -19.101 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: 3, replica: 6 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -374.154809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.154809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.154809 (E_RNA) where: Base-Base interactions energy: -251.610 where: short stacking energy: -119.954 Base-Backbone interact. energy: -0.210 local terms energy: -122.335161 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -31.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -377.160304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.160304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.160304 (E_RNA) where: Base-Base interactions energy: -256.218 where: short stacking energy: -109.323 Base-Backbone interact. energy: -0.869 local terms energy: -120.073414 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -31.642 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: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -364.882325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.882325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.882325 (E_RNA) where: Base-Base interactions energy: -244.976 where: short stacking energy: -109.333 Base-Backbone interact. energy: -1.588 local terms energy: -118.318260 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -19.514 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -36.603 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: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -349.667138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.667138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.667138 (E_RNA) where: Base-Base interactions energy: -237.026 where: short stacking energy: -107.516 Base-Backbone interact. energy: -0.250 local terms energy: -112.390660 where: bonds (distance) C4'-P energy: -17.586 bonds (distance) P-C4' energy: -22.309 flat angles C4'-P-C4' energy: -20.592 flat angles P-C4'-P energy: -20.785 tors. eta vs tors. theta energy: -31.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -344.466319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.466319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.466319 (E_RNA) where: Base-Base interactions energy: -228.730 where: short stacking energy: -99.698 Base-Backbone interact. energy: -0.108 local terms energy: -115.628830 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -29.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -299.254674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.254674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.254674 (E_RNA) where: Base-Base interactions energy: -194.353 where: short stacking energy: -85.960 Base-Backbone interact. energy: -0.076 local terms energy: -104.825677 where: bonds (distance) C4'-P energy: -12.482 bonds (distance) P-C4' energy: -24.008 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -17.062 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -132.240505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -132.240505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -132.240505 (E_RNA) where: Base-Base interactions energy: -59.865 where: short stacking energy: -43.400 Base-Backbone interact. energy: -0.337 local terms energy: -72.038428 where: bonds (distance) C4'-P energy: -14.861 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -17.169 flat angles P-C4'-P energy: -7.245 tors. eta vs tors. theta energy: -11.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -112.084551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.084551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.084551 (E_RNA) where: Base-Base interactions energy: -48.503 where: short stacking energy: -39.054 Base-Backbone interact. energy: -1.273 local terms energy: -62.309093 where: bonds (distance) C4'-P energy: -13.345 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -8.927 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: 1, replica: 7 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -396.543239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.543239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.543239 (E_RNA) where: Base-Base interactions energy: -264.948 where: short stacking energy: -122.838 Base-Backbone interact. energy: -0.218 local terms energy: -131.377414 where: bonds (distance) C4'-P energy: -23.257 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -38.337 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: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -386.350098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.350098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.350098 (E_RNA) where: Base-Base interactions energy: -254.809 where: short stacking energy: -116.204 Base-Backbone interact. energy: -0.006 local terms energy: -131.534886 where: bonds (distance) C4'-P energy: -19.087 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -24.114 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -39.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -387.920562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.920562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.920562 (E_RNA) where: Base-Base interactions energy: -259.280 where: short stacking energy: -120.074 Base-Backbone interact. energy: -0.027 local terms energy: -128.612935 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -20.526 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: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -373.987007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.987007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.987007 (E_RNA) where: Base-Base interactions energy: -247.399 where: short stacking energy: -110.316 Base-Backbone interact. energy: -0.108 local terms energy: -126.479783 where: bonds (distance) C4'-P energy: -27.042 bonds (distance) P-C4' energy: -23.491 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -12.238 tors. eta vs tors. theta energy: -37.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -348.586072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.586072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.586072 (E_RNA) where: Base-Base interactions energy: -232.185 where: short stacking energy: -102.786 Base-Backbone interact. energy: -0.018 local terms energy: -116.382854 where: bonds (distance) C4'-P energy: -15.508 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -17.160 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -352.111518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.111518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.111518 (E_RNA) where: Base-Base interactions energy: -237.735 where: short stacking energy: -110.509 Base-Backbone interact. energy: -0.055 local terms energy: -114.321946 where: bonds (distance) C4'-P energy: -21.397 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -14.597 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -302.782441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.782441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.782441 (E_RNA) where: Base-Base interactions energy: -204.096 where: short stacking energy: -92.435 Base-Backbone interact. energy: -0.745 local terms energy: -97.940455 where: bonds (distance) C4'-P energy: -13.423 bonds (distance) P-C4' energy: -22.176 flat angles C4'-P-C4' energy: -18.075 flat angles P-C4'-P energy: -19.146 tors. eta vs tors. theta energy: -25.120 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: 4 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -294.350707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.350707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.350707 (E_RNA) where: Base-Base interactions energy: -186.122 where: short stacking energy: -84.256 Base-Backbone interact. energy: -0.175 local terms energy: -108.053977 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -12.954 tors. eta vs tors. theta energy: -26.265 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: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -112.661632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.661632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.661632 (E_RNA) where: Base-Base interactions energy: -52.266 where: short stacking energy: -35.371 Base-Backbone interact. energy: -0.629 local terms energy: -59.766981 where: bonds (distance) C4'-P energy: -14.692 bonds (distance) P-C4' energy: -22.245 flat angles C4'-P-C4' energy: -9.199 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -2.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -103.249823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.249823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.249823 (E_RNA) where: Base-Base interactions energy: -38.109 where: short stacking energy: -37.341 Base-Backbone interact. energy: -0.146 local terms energy: -64.994417 where: bonds (distance) C4'-P energy: -9.379 bonds (distance) P-C4' energy: -20.555 flat angles C4'-P-C4' energy: -20.891 flat angles P-C4'-P energy: -10.111 tors. eta vs tors. theta energy: -4.058 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: 471 Temperature: 0.900000 Total energy: -396.999680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.999680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.999680 (E_RNA) where: Base-Base interactions energy: -267.833 where: short stacking energy: -113.678 Base-Backbone interact. energy: -0.022 local terms energy: -129.144561 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -24.846 flat angles C4'-P-C4' energy: -23.917 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -32.563 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: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -392.774828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.774828 (E_RNA) where: Base-Base interactions energy: -260.009 where: short stacking energy: -111.319 Base-Backbone interact. energy: -0.023 local terms energy: -132.742955 where: bonds (distance) C4'-P energy: -23.791 bonds (distance) P-C4' energy: -26.092 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -20.805 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: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -390.512013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.512013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.512013 (E_RNA) where: Base-Base interactions energy: -256.310 where: short stacking energy: -117.597 Base-Backbone interact. energy: -0.489 local terms energy: -133.712352 where: bonds (distance) C4'-P energy: -23.029 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -38.252 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: 471 Temperature: 1.050000 Total energy: -352.174431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.174431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.174431 (E_RNA) where: Base-Base interactions energy: -238.657 where: short stacking energy: -114.205 Base-Backbone interact. energy: -0.015 local terms energy: -113.502669 where: bonds (distance) C4'-P energy: -17.089 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -16.005 tors. eta vs tors. theta energy: -33.622 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: 471 Temperature: 1.100000 Total energy: -365.391444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.391444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.391444 (E_RNA) where: Base-Base interactions energy: -253.259 where: short stacking energy: -112.528 Base-Backbone interact. energy: -0.630 local terms energy: -111.502413 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -26.233 flat angles P-C4'-P energy: -11.743 tors. eta vs tors. theta energy: -34.431 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: 6, replica: 3 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -351.080344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.080344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.080344 (E_RNA) where: Base-Base interactions energy: -235.891 where: short stacking energy: -101.884 Base-Backbone interact. energy: -0.002 local terms energy: -115.187755 where: bonds (distance) C4'-P energy: -20.269 bonds (distance) P-C4' energy: -18.270 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -31.511 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: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -322.599472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.599472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.599472 (E_RNA) where: Base-Base interactions energy: -214.568 where: short stacking energy: -97.237 Base-Backbone interact. energy: -0.099 local terms energy: -107.932364 where: bonds (distance) C4'-P energy: -20.293 bonds (distance) P-C4' energy: -17.208 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -16.833 tors. eta vs tors. theta energy: -30.778 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: 471 Temperature: 1.250000 Total energy: -331.245400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.245400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.245400 (E_RNA) where: Base-Base interactions energy: -228.252 where: short stacking energy: -106.174 Base-Backbone interact. energy: -0.106 local terms energy: -102.887378 where: bonds (distance) C4'-P energy: -12.348 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -22.696 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -32.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -108.873390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.873390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.873390 (E_RNA) where: Base-Base interactions energy: -43.517 where: short stacking energy: -26.416 Base-Backbone interact. energy: -1.619 local terms energy: -63.737718 where: bonds (distance) C4'-P energy: -23.132 bonds (distance) P-C4' energy: -20.479 flat angles C4'-P-C4' energy: -11.597 flat angles P-C4'-P energy: -14.797 tors. eta vs tors. theta energy: 6.268 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: 1 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -101.539749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -101.539749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -101.539749 (E_RNA) where: Base-Base interactions energy: -40.904 where: short stacking energy: -29.988 Base-Backbone interact. energy: 2.172 local terms energy: -62.807483 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -21.410 flat angles C4'-P-C4' energy: -13.477 flat angles P-C4'-P energy: -9.597 tors. eta vs tors. theta energy: 1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -393.191975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.191975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.191975 (E_RNA) where: Base-Base interactions energy: -264.084 where: short stacking energy: -121.498 Base-Backbone interact. energy: -0.036 local terms energy: -129.072598 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -15.588 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -393.413043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.413043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.413043 (E_RNA) where: Base-Base interactions energy: -267.073 where: short stacking energy: -119.000 Base-Backbone interact. energy: -1.250 local terms energy: -125.090006 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -23.561 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -38.214 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: 3, replica: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -396.761829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.761829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.761829 (E_RNA) where: Base-Base interactions energy: -272.703 where: short stacking energy: -115.703 Base-Backbone interact. energy: 0.304 local terms energy: -124.363569 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -35.522 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: 10 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -343.804039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.804039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.804039 (E_RNA) where: Base-Base interactions energy: -226.386 where: short stacking energy: -93.199 Base-Backbone interact. energy: -0.490 local terms energy: -116.928032 where: bonds (distance) C4'-P energy: -19.845 bonds (distance) P-C4' energy: -21.162 flat angles C4'-P-C4' energy: -21.538 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -35.645 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -352.314338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.314338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.314338 (E_RNA) where: Base-Base interactions energy: -229.358 where: short stacking energy: -98.604 Base-Backbone interact. energy: -0.257 local terms energy: -122.699712 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -24.388 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -32.851 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: 3 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -351.075894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.075894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.075894 (E_RNA) where: Base-Base interactions energy: -247.021 where: short stacking energy: -107.815 Base-Backbone interact. energy: -0.786 local terms energy: -103.268358 where: bonds (distance) C4'-P energy: -8.303 bonds (distance) P-C4' energy: -20.437 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -29.999 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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -361.996138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.996138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.996138 (E_RNA) where: Base-Base interactions energy: -251.954 where: short stacking energy: -110.691 Base-Backbone interact. energy: -0.091 local terms energy: -109.950943 where: bonds (distance) C4'-P energy: -20.252 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -19.743 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -31.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -302.933480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.933480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.933480 (E_RNA) where: Base-Base interactions energy: -203.507 where: short stacking energy: -93.538 Base-Backbone interact. energy: -0.103 local terms energy: -99.323654 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -19.714 flat angles P-C4'-P energy: -15.952 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -125.372823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.372823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.372823 (E_RNA) where: Base-Base interactions energy: -49.473 where: short stacking energy: -40.143 Base-Backbone interact. energy: -0.557 local terms energy: -75.342318 where: bonds (distance) C4'-P energy: -18.721 bonds (distance) P-C4' energy: -19.405 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -13.726 tors. eta vs tors. theta energy: -4.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -109.984033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -109.984033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -109.984033 (E_RNA) where: Base-Base interactions energy: -33.345 where: short stacking energy: -30.379 Base-Backbone interact. energy: -0.385 local terms energy: -76.253955 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -18.702 flat angles C4'-P-C4' energy: -22.034 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -3.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -391.717532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.717532 (E_RNA) where: Base-Base interactions energy: -264.230 where: short stacking energy: -115.326 Base-Backbone interact. energy: -1.568 local terms energy: -125.920145 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -35.883 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: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -369.370541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.370541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.370541 (E_RNA) where: Base-Base interactions energy: -246.142 where: short stacking energy: -107.974 Base-Backbone interact. energy: -0.152 local terms energy: -123.076276 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -30.237 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: 9 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -391.010558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.010558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.010558 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -117.804 Base-Backbone interact. energy: -0.000 local terms energy: -121.240451 where: bonds (distance) C4'-P energy: -21.490 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -26.826 flat angles P-C4'-P energy: -16.633 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -370.855589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.855589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.855589 (E_RNA) where: Base-Base interactions energy: -242.130 where: short stacking energy: -104.480 Base-Backbone interact. energy: -0.745 local terms energy: -127.979915 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -15.557 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -370.906704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.906704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.906704 (E_RNA) where: Base-Base interactions energy: -248.874 where: short stacking energy: -120.928 Base-Backbone interact. energy: -0.003 local terms energy: -122.029407 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -23.211 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.491 tors. eta vs tors. theta energy: -37.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -302.591400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.591400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.591400 (E_RNA) where: Base-Base interactions energy: -194.907 where: short stacking energy: -88.061 Base-Backbone interact. energy: -0.812 local terms energy: -106.871634 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -20.400 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -19.966 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: 7, replica: 3 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -356.993333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.993333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.993333 (E_RNA) where: Base-Base interactions energy: -245.312 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.014 local terms energy: -111.667281 where: bonds (distance) C4'-P energy: -16.647 bonds (distance) P-C4' energy: -13.611 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -16.317 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -307.541651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.541651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.541651 (E_RNA) where: Base-Base interactions energy: -208.500 where: short stacking energy: -85.884 Base-Backbone interact. energy: -0.065 local terms energy: -98.976954 where: bonds (distance) C4'-P energy: -21.585 bonds (distance) P-C4' energy: -14.411 flat angles C4'-P-C4' energy: -23.150 flat angles P-C4'-P energy: -14.900 tors. eta vs tors. theta energy: -24.931 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: 9, replica: 5 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -127.992964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -127.992964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -127.992964 (E_RNA) where: Base-Base interactions energy: -48.191 where: short stacking energy: -37.464 Base-Backbone interact. energy: -0.351 local terms energy: -79.451071 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -19.275 flat angles P-C4'-P energy: -10.930 tors. eta vs tors. theta energy: -9.023 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: 473 Temperature: 1.350000 Total energy: -157.027318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.027318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.027318 (E_RNA) where: Base-Base interactions energy: -80.467 where: short stacking energy: -39.772 Base-Backbone interact. energy: -0.127 local terms energy: -76.433067 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -16.919 flat angles C4'-P-C4' energy: -20.839 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -398.553199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.553199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.553199 (E_RNA) where: Base-Base interactions energy: -272.914 where: short stacking energy: -119.621 Base-Backbone interact. energy: -0.920 local terms energy: -124.718628 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -22.482 flat angles C4'-P-C4' energy: -26.270 flat angles P-C4'-P energy: -18.421 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -370.551486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.551486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.551486 (E_RNA) where: Base-Base interactions energy: -251.165 where: short stacking energy: -108.861 Base-Backbone interact. energy: 0.257 local terms energy: -119.643533 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -23.845 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -375.196835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.196835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.196835 (E_RNA) where: Base-Base interactions energy: -253.693 where: short stacking energy: -115.254 Base-Backbone interact. energy: -0.275 local terms energy: -121.229492 where: bonds (distance) C4'-P energy: -15.554 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -24.784 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -35.573 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -374.683267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.683267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.683267 (E_RNA) where: Base-Base interactions energy: -257.878 where: short stacking energy: -114.959 Base-Backbone interact. energy: -0.048 local terms energy: -116.756888 where: bonds (distance) C4'-P energy: -22.818 bonds (distance) P-C4' energy: -22.521 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -19.503 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -373.917765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.917765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.917765 (E_RNA) where: Base-Base interactions energy: -260.124 where: short stacking energy: -120.827 Base-Backbone interact. energy: -0.497 local terms energy: -113.296327 where: bonds (distance) C4'-P energy: -17.411 bonds (distance) P-C4' energy: -20.330 flat angles C4'-P-C4' energy: -22.996 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -35.367 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -357.839698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.839698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.839698 (E_RNA) where: Base-Base interactions energy: -231.984 where: short stacking energy: -96.242 Base-Backbone interact. energy: -0.212 local terms energy: -125.643512 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -23.765 flat angles C4'-P-C4' energy: -25.557 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -32.362 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: 7, replica: 3 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -340.804804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.804804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.804804 (E_RNA) where: Base-Base interactions energy: -226.494 where: short stacking energy: -92.617 Base-Backbone interact. energy: -0.326 local terms energy: -113.984780 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -32.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -301.435515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.435515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.435515 (E_RNA) where: Base-Base interactions energy: -202.052 where: short stacking energy: -83.755 Base-Backbone interact. energy: -0.341 local terms energy: -99.042822 where: bonds (distance) C4'-P energy: -23.233 bonds (distance) P-C4' energy: -18.000 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -6.237 tors. eta vs tors. theta energy: -25.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -157.793384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.793384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.793384 (E_RNA) where: Base-Base interactions energy: -83.118 where: short stacking energy: -46.767 Base-Backbone interact. energy: -0.280 local terms energy: -74.394850 where: bonds (distance) C4'-P energy: -17.365 bonds (distance) P-C4' energy: -17.717 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -3.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -107.670013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.670013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.670013 (E_RNA) where: Base-Base interactions energy: -36.420 where: short stacking energy: -33.718 Base-Backbone interact. energy: -0.421 local terms energy: -70.828165 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -22.238 flat angles C4'-P-C4' energy: -17.762 flat angles P-C4'-P energy: -10.778 tors. eta vs tors. theta energy: -3.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -385.609072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.609072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.609072 (E_RNA) where: Base-Base interactions energy: -259.696 where: short stacking energy: -115.976 Base-Backbone interact. energy: -0.737 local terms energy: -125.176630 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -20.236 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -16.580 tors. eta vs tors. theta energy: -34.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -382.333068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.333068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.333068 (E_RNA) where: Base-Base interactions energy: -254.539 where: short stacking energy: -113.714 Base-Backbone interact. energy: -0.206 local terms energy: -127.588122 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -36.414 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: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -368.736823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.736823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.736823 (E_RNA) where: Base-Base interactions energy: -256.557 where: short stacking energy: -110.105 Base-Backbone interact. energy: -0.001 local terms energy: -112.178869 where: bonds (distance) C4'-P energy: -16.106 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -25.745 flat angles P-C4'-P energy: -17.488 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: 4, replica: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -369.271407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271407 (E_RNA) where: Base-Base interactions energy: -249.874 where: short stacking energy: -116.859 Base-Backbone interact. energy: -0.001 local terms energy: -119.397139 where: bonds (distance) C4'-P energy: -24.732 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -20.117 flat angles P-C4'-P energy: -17.355 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: 5, replica: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -359.448830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.448830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.448830 (E_RNA) where: Base-Base interactions energy: -248.069 where: short stacking energy: -112.405 Base-Backbone interact. energy: -0.001 local terms energy: -111.378304 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -23.794 flat angles C4'-P-C4' energy: -21.191 flat angles P-C4'-P energy: -17.130 tors. eta vs tors. theta energy: -33.506 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: 3 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -361.358427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.358427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.358427 (E_RNA) where: Base-Base interactions energy: -251.906 where: short stacking energy: -111.352 Base-Backbone interact. energy: -0.478 local terms energy: -108.975325 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.090 flat angles P-C4'-P energy: -11.143 tors. eta vs tors. theta energy: -32.999 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: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -360.457878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.457878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.457878 (E_RNA) where: Base-Base interactions energy: -248.880 where: short stacking energy: -117.996 Base-Backbone interact. energy: 0.299 local terms energy: -111.877221 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -18.229 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -13.574 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: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -297.370602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.370602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.370602 (E_RNA) where: Base-Base interactions energy: -194.769 where: short stacking energy: -87.680 Base-Backbone interact. energy: -1.133 local terms energy: -101.467912 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -20.401 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -22.749 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: 1 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -157.019712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.019712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.019712 (E_RNA) where: Base-Base interactions energy: -71.820 where: short stacking energy: -35.076 Base-Backbone interact. energy: -1.195 local terms energy: -84.004289 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -19.269 flat angles P-C4'-P energy: -12.430 tors. eta vs tors. theta energy: -5.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -111.763901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.763901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.763901 (E_RNA) where: Base-Base interactions energy: -40.193 where: short stacking energy: -30.614 Base-Backbone interact. energy: -0.339 local terms energy: -71.231588 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -18.106 flat angles C4'-P-C4' energy: -18.944 flat angles P-C4'-P energy: -7.242 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -389.409729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.409729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.409729 (E_RNA) where: Base-Base interactions energy: -270.611 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.004 local terms energy: -118.795427 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -39.580 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: 7 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -386.282404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.282404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.282404 (E_RNA) where: Base-Base interactions energy: -259.665 where: short stacking energy: -120.290 Base-Backbone interact. energy: -0.003 local terms energy: -126.615141 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -32.827 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: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -380.295799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.295799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.295799 (E_RNA) where: Base-Base interactions energy: -254.499 where: short stacking energy: -110.803 Base-Backbone interact. energy: -0.109 local terms energy: -125.687938 where: bonds (distance) C4'-P energy: -22.520 bonds (distance) P-C4' energy: -20.799 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -371.046306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.046306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.046306 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -102.772 Base-Backbone interact. energy: -0.204 local terms energy: -129.393378 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -22.905 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -34.321 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: 10 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -363.372186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.372186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.372186 (E_RNA) where: Base-Base interactions energy: -259.402 where: short stacking energy: -113.844 Base-Backbone interact. energy: -0.001 local terms energy: -103.968829 where: bonds (distance) C4'-P energy: -13.995 bonds (distance) P-C4' energy: -22.832 flat angles C4'-P-C4' energy: -20.680 flat angles P-C4'-P energy: -12.476 tors. eta vs tors. theta energy: -33.985 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: 3 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -345.324744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.324744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.324744 (E_RNA) where: Base-Base interactions energy: -229.173 where: short stacking energy: -106.754 Base-Backbone interact. energy: -0.174 local terms energy: -115.977852 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -21.829 flat angles C4'-P-C4' energy: -21.524 flat angles P-C4'-P energy: -20.369 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -332.604499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.604499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.604499 (E_RNA) where: Base-Base interactions energy: -223.077 where: short stacking energy: -91.456 Base-Backbone interact. energy: -0.713 local terms energy: -108.815013 where: bonds (distance) C4'-P energy: -15.348 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -23.946 flat angles P-C4'-P energy: -13.609 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: 8, replica: 8 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -338.320314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.320314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.320314 (E_RNA) where: Base-Base interactions energy: -230.472 where: short stacking energy: -100.489 Base-Backbone interact. energy: -0.002 local terms energy: -107.846336 where: bonds (distance) C4'-P energy: -17.625 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -16.077 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: 9, replica: 1 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -126.964560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.964560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.964560 (E_RNA) where: Base-Base interactions energy: -61.349 where: short stacking energy: -34.517 Base-Backbone interact. energy: 1.495 local terms energy: -67.110101 where: bonds (distance) C4'-P energy: -18.641 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -12.563 flat angles P-C4'-P energy: -14.814 tors. eta vs tors. theta energy: -4.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -149.861358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.861358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.861358 (E_RNA) where: Base-Base interactions energy: -69.927 where: short stacking energy: -59.139 Base-Backbone interact. energy: 0.518 local terms energy: -80.452727 where: bonds (distance) C4'-P energy: -18.656 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -20.549 flat angles P-C4'-P energy: -9.169 tors. eta vs tors. theta energy: -14.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -408.602258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.602258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.602258 (E_RNA) where: Base-Base interactions energy: -275.836 where: short stacking energy: -127.489 Base-Backbone interact. energy: -0.479 local terms energy: -132.287543 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -24.318 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -386.843016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.843016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.843016 (E_RNA) where: Base-Base interactions energy: -261.841 where: short stacking energy: -115.667 Base-Backbone interact. energy: -0.002 local terms energy: -124.999900 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -37.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -382.224040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.224040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.224040 (E_RNA) where: Base-Base interactions energy: -261.203 where: short stacking energy: -114.528 Base-Backbone interact. energy: -0.609 local terms energy: -120.412197 where: bonds (distance) C4'-P energy: -21.871 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -23.745 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -368.648812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.648812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.648812 (E_RNA) where: Base-Base interactions energy: -246.958 where: short stacking energy: -116.446 Base-Backbone interact. energy: -0.002 local terms energy: -121.689384 where: bonds (distance) C4'-P energy: -19.122 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -36.343 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: 477 Temperature: 1.100000 Total energy: -361.603132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.603132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.603132 (E_RNA) where: Base-Base interactions energy: -249.696 where: short stacking energy: -105.883 Base-Backbone interact. energy: -0.642 local terms energy: -111.264901 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -22.216 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: -27.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -331.524904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.524904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.524904 (E_RNA) where: Base-Base interactions energy: -223.359 where: short stacking energy: -92.233 Base-Backbone interact. energy: -0.695 local terms energy: -107.470565 where: bonds (distance) C4'-P energy: -16.161 bonds (distance) P-C4' energy: -20.232 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -31.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -303.070608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.070608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.070608 (E_RNA) where: Base-Base interactions energy: -200.063 where: short stacking energy: -88.615 Base-Backbone interact. energy: -0.933 local terms energy: -102.074421 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -19.818 flat angles C4'-P-C4' energy: -20.935 flat angles P-C4'-P energy: -13.305 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: 8, replica: 8 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -348.905043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.905043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.905043 (E_RNA) where: Base-Base interactions energy: -240.233 where: short stacking energy: -101.956 Base-Backbone interact. energy: 0.278 local terms energy: -108.950903 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -21.699 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -10.310 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: 9, replica: 1 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -126.670957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.670957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.670957 (E_RNA) where: Base-Base interactions energy: -47.553 where: short stacking energy: -36.361 Base-Backbone interact. energy: -0.253 local terms energy: -78.864756 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -22.680 flat angles C4'-P-C4' energy: -17.809 flat angles P-C4'-P energy: -11.266 tors. eta vs tors. theta energy: -5.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -113.919404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.919404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.919404 (E_RNA) where: Base-Base interactions energy: -33.733 where: short stacking energy: -14.461 Base-Backbone interact. energy: -0.105 local terms energy: -80.081376 where: bonds (distance) C4'-P energy: -19.881 bonds (distance) P-C4' energy: -23.509 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -1.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -392.126949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.126949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.126949 (E_RNA) where: Base-Base interactions energy: -259.446 where: short stacking energy: -115.563 Base-Backbone interact. energy: -0.569 local terms energy: -132.111898 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -25.269 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -37.751 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: 478 Temperature: 0.950000 Total energy: -388.785466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.785466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.785466 (E_RNA) where: Base-Base interactions energy: -267.778 where: short stacking energy: -119.509 Base-Backbone interact. energy: -0.000 local terms energy: -121.007173 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -17.019 flat angles C4'-P-C4' energy: -23.935 flat angles P-C4'-P energy: -16.974 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: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -383.560728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560728 (E_RNA) where: Base-Base interactions energy: -263.451 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.045 local terms energy: -120.064993 where: bonds (distance) C4'-P energy: -21.025 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -25.477 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -34.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -369.130673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.130673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.130673 (E_RNA) where: Base-Base interactions energy: -246.154 where: short stacking energy: -118.830 Base-Backbone interact. energy: -0.233 local terms energy: -122.744384 where: bonds (distance) C4'-P energy: -15.060 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -26.201 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -358.575026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.575026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.575026 (E_RNA) where: Base-Base interactions energy: -251.366 where: short stacking energy: -113.684 Base-Backbone interact. energy: -0.016 local terms energy: -107.192530 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -18.707 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -20.252 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: 6, replica: 3 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -320.928269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.928269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.928269 (E_RNA) where: Base-Base interactions energy: -218.601 where: short stacking energy: -89.733 Base-Backbone interact. energy: -0.507 local terms energy: -101.820814 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -24.769 flat angles P-C4'-P energy: -9.158 tors. eta vs tors. theta energy: -26.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -361.250389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.250389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.250389 (E_RNA) where: Base-Base interactions energy: -245.391 where: short stacking energy: -110.868 Base-Backbone interact. energy: -0.280 local terms energy: -115.579258 where: bonds (distance) C4'-P energy: -18.434 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -32.624 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: 8, replica: 4 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -301.588496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.588496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.588496 (E_RNA) where: Base-Base interactions energy: -206.237 where: short stacking energy: -95.460 Base-Backbone interact. energy: 0.179 local terms energy: -95.530499 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -20.647 flat angles P-C4'-P energy: -7.445 tors. eta vs tors. theta energy: -28.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -122.449807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.449807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.449807 (E_RNA) where: Base-Base interactions energy: -50.826 where: short stacking energy: -43.411 Base-Backbone interact. energy: -0.088 local terms energy: -71.535661 where: bonds (distance) C4'-P energy: -16.403 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -3.719 tors. eta vs tors. theta energy: -6.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -112.484528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.484528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.484528 (E_RNA) where: Base-Base interactions energy: -47.523 where: short stacking energy: -33.217 Base-Backbone interact. energy: -0.819 local terms energy: -64.142489 where: bonds (distance) C4'-P energy: -13.419 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -17.075 flat angles P-C4'-P energy: -10.000 tors. eta vs tors. theta energy: -2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -382.811787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.811787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.811787 (E_RNA) where: Base-Base interactions energy: -261.252 where: short stacking energy: -112.676 Base-Backbone interact. energy: -0.027 local terms energy: -121.532568 where: bonds (distance) C4'-P energy: -22.280 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -23.718 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -394.571910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.571910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.571910 (E_RNA) where: Base-Base interactions energy: -268.107 where: short stacking energy: -118.505 Base-Backbone interact. energy: -0.949 local terms energy: -125.515881 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -31.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -383.869640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.869640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.869640 (E_RNA) where: Base-Base interactions energy: -260.948 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.176 local terms energy: -122.746029 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.445 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -36.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -340.739840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.739840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.739840 (E_RNA) where: Base-Base interactions energy: -227.785 where: short stacking energy: -93.061 Base-Backbone interact. energy: -0.589 local terms energy: -112.365559 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -24.022 flat angles P-C4'-P energy: -17.198 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -374.869376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.869376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.869376 (E_RNA) where: Base-Base interactions energy: -255.761 where: short stacking energy: -118.058 Base-Backbone interact. energy: -0.872 local terms energy: -118.236468 where: bonds (distance) C4'-P energy: -23.743 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -15.287 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -354.657069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.657069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.657069 (E_RNA) where: Base-Base interactions energy: -248.802 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.006 local terms energy: -105.849612 where: bonds (distance) C4'-P energy: -13.447 bonds (distance) P-C4' energy: -22.251 flat angles C4'-P-C4' energy: -23.665 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -348.892817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.892817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.892817 (E_RNA) where: Base-Base interactions energy: -232.298 where: short stacking energy: -106.293 Base-Backbone interact. energy: -0.278 local terms energy: -116.316445 where: bonds (distance) C4'-P energy: -16.010 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -15.896 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: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -291.243582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.243582 (E_RNA) where: Base-Base interactions energy: -192.844 where: short stacking energy: -90.544 Base-Backbone interact. energy: -0.303 local terms energy: -98.096933 where: bonds (distance) C4'-P energy: -15.545 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -12.347 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: 9, replica: 1 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -110.930249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.930249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.930249 (E_RNA) where: Base-Base interactions energy: -39.018 where: short stacking energy: -25.840 Base-Backbone interact. energy: -0.280 local terms energy: -71.632738 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -14.799 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: 0.494 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: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -100.503801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -100.503801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -100.503801 (E_RNA) where: Base-Base interactions energy: -27.508 where: short stacking energy: -19.758 Base-Backbone interact. energy: 0.786 local terms energy: -73.781735 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -17.216 flat angles C4'-P-C4' energy: -23.394 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: 3.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -389.671747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.671747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.671747 (E_RNA) where: Base-Base interactions energy: -260.430 where: short stacking energy: -122.230 Base-Backbone interact. energy: -0.002 local terms energy: -129.239155 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -25.550 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -37.860 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: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -385.347570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.347570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.347570 (E_RNA) where: Base-Base interactions energy: -259.750 where: short stacking energy: -114.791 Base-Backbone interact. energy: -0.009 local terms energy: -125.588307 where: bonds (distance) C4'-P energy: -23.321 bonds (distance) P-C4' energy: -25.335 flat angles C4'-P-C4' energy: -23.311 flat angles P-C4'-P energy: -17.970 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: 3, replica: 10 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -365.667524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.667524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.667524 (E_RNA) where: Base-Base interactions energy: -245.018 where: short stacking energy: -108.656 Base-Backbone interact. energy: -0.122 local terms energy: -120.527396 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -21.240 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -376.252777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.252777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.252777 (E_RNA) where: Base-Base interactions energy: -250.294 where: short stacking energy: -110.577 Base-Backbone interact. energy: -0.692 local terms energy: -125.266352 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -23.536 flat angles C4'-P-C4' energy: -24.928 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -38.402 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: 8 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -379.967220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.967220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.967220 (E_RNA) where: Base-Base interactions energy: -265.116 where: short stacking energy: -114.900 Base-Backbone interact. energy: -0.013 local terms energy: -114.838349 where: bonds (distance) C4'-P energy: -22.432 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -21.542 flat angles P-C4'-P energy: -10.141 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -341.610398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.610398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.610398 (E_RNA) where: Base-Base interactions energy: -239.794 where: short stacking energy: -100.065 Base-Backbone interact. energy: -0.057 local terms energy: -101.759559 where: bonds (distance) C4'-P energy: -21.841 bonds (distance) P-C4' energy: -14.333 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -12.326 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -347.952824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.952824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.952824 (E_RNA) where: Base-Base interactions energy: -236.545 where: short stacking energy: -99.071 Base-Backbone interact. energy: -0.081 local terms energy: -111.326654 where: bonds (distance) C4'-P energy: -19.490 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -20.379 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -34.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -310.707394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.707394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.707394 (E_RNA) where: Base-Base interactions energy: -207.938 where: short stacking energy: -97.280 Base-Backbone interact. energy: -0.051 local terms energy: -102.718552 where: bonds (distance) C4'-P energy: -22.867 bonds (distance) P-C4' energy: -12.362 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -14.390 tors. eta vs tors. theta energy: -26.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -112.695915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.695915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.695915 (E_RNA) where: Base-Base interactions energy: -36.172 where: short stacking energy: -34.499 Base-Backbone interact. energy: -0.144 local terms energy: -76.379383 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -26.232 flat angles P-C4'-P energy: -9.044 tors. eta vs tors. theta energy: 2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -106.060305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.060305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.060305 (E_RNA) where: Base-Base interactions energy: -32.591 where: short stacking energy: -30.401 Base-Backbone interact. energy: 6.576 local terms energy: -80.045811 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -17.199 flat angles P-C4'-P energy: -14.816 tors. eta vs tors. theta energy: -2.919 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: 7 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -388.834259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.834259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.834259 (E_RNA) where: Base-Base interactions energy: -267.600 where: short stacking energy: -116.002 Base-Backbone interact. energy: -1.060 local terms energy: -120.174122 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -26.295 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -32.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -387.604543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.604543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.604543 (E_RNA) where: Base-Base interactions energy: -264.322 where: short stacking energy: -116.273 Base-Backbone interact. energy: -0.427 local terms energy: -122.854762 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -23.952 flat angles P-C4'-P energy: -15.415 tors. eta vs tors. theta energy: -34.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -369.557792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.557792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.557792 (E_RNA) where: Base-Base interactions energy: -250.010 where: short stacking energy: -106.170 Base-Backbone interact. energy: 1.110 local terms energy: -120.657854 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -17.058 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: 481 Temperature: 1.050000 Total energy: -351.952509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.952509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.952509 (E_RNA) where: Base-Base interactions energy: -241.805 where: short stacking energy: -101.529 Base-Backbone interact. energy: -0.011 local terms energy: -110.137033 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -18.275 flat angles C4'-P-C4' energy: -24.432 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: -31.257 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: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -362.359569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.359569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.359569 (E_RNA) where: Base-Base interactions energy: -246.406 where: short stacking energy: -112.314 Base-Backbone interact. energy: -0.276 local terms energy: -115.677733 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -17.201 flat angles C4'-P-C4' energy: -22.726 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -344.685600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.685600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.685600 (E_RNA) where: Base-Base interactions energy: -231.916 where: short stacking energy: -103.041 Base-Backbone interact. energy: -0.598 local terms energy: -112.170788 where: bonds (distance) C4'-P energy: -19.328 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -28.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -341.012854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.012854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.012854 (E_RNA) where: Base-Base interactions energy: -237.536 where: short stacking energy: -97.675 Base-Backbone interact. energy: -0.614 local terms energy: -102.863034 where: bonds (distance) C4'-P energy: -17.231 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -16.128 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: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -288.623034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.623034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.623034 (E_RNA) where: Base-Base interactions energy: -188.003 where: short stacking energy: -81.997 Base-Backbone interact. energy: -0.534 local terms energy: -100.085899 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -21.449 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -118.221544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.221544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.221544 (E_RNA) where: Base-Base interactions energy: -45.851 where: short stacking energy: -37.662 Base-Backbone interact. energy: -0.373 local terms energy: -71.997779 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -18.771 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -8.659 tors. eta vs tors. theta energy: -4.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -104.069913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.069913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.069913 (E_RNA) where: Base-Base interactions energy: -42.622 where: short stacking energy: -33.762 Base-Backbone interact. energy: 0.295 local terms energy: -61.742988 where: bonds (distance) C4'-P energy: -16.029 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -7.257 tors. eta vs tors. theta energy: 3.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -382.252363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.252363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.252363 (E_RNA) where: Base-Base interactions energy: -264.571 where: short stacking energy: -114.502 Base-Backbone interact. energy: 1.787 local terms energy: -119.468993 where: bonds (distance) C4'-P energy: -21.013 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -383.296603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.296603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.296603 (E_RNA) where: Base-Base interactions energy: -257.759 where: short stacking energy: -119.407 Base-Backbone interact. energy: -0.039 local terms energy: -125.499387 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -14.522 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: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -380.904789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.904789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.904789 (E_RNA) where: Base-Base interactions energy: -257.174 where: short stacking energy: -119.112 Base-Backbone interact. energy: -0.099 local terms energy: -123.632158 where: bonds (distance) C4'-P energy: -17.477 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -13.400 tors. eta vs tors. theta energy: -37.673 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: 10 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -369.937699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.937699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.937699 (E_RNA) where: Base-Base interactions energy: -255.524 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.007 local terms energy: -114.407077 where: bonds (distance) C4'-P energy: -17.867 bonds (distance) P-C4' energy: -24.400 flat angles C4'-P-C4' energy: -20.681 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: -33.312 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: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -376.428596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.428596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.428596 (E_RNA) where: Base-Base interactions energy: -258.050 where: short stacking energy: -118.894 Base-Backbone interact. energy: -0.214 local terms energy: -118.164476 where: bonds (distance) C4'-P energy: -20.579 bonds (distance) P-C4' energy: -18.584 flat angles C4'-P-C4' energy: -27.186 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -354.395766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.395766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.395766 (E_RNA) where: Base-Base interactions energy: -246.151 where: short stacking energy: -110.150 Base-Backbone interact. energy: -0.400 local terms energy: -107.845567 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -14.770 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -30.831 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: 482 Temperature: 1.200000 Total energy: -345.305163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.305163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.305163 (E_RNA) where: Base-Base interactions energy: -241.623 where: short stacking energy: -104.798 Base-Backbone interact. energy: -0.587 local terms energy: -103.094409 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -19.483 flat angles C4'-P-C4' energy: -20.925 flat angles P-C4'-P energy: -9.773 tors. eta vs tors. theta energy: -31.553 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: 4 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -305.445783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.445783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.445783 (E_RNA) where: Base-Base interactions energy: -205.623 where: short stacking energy: -80.366 Base-Backbone interact. energy: -0.678 local terms energy: -99.144501 where: bonds (distance) C4'-P energy: -16.472 bonds (distance) P-C4' energy: -19.577 flat angles C4'-P-C4' energy: -20.329 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -26.077 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: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -110.552821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.552821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.552821 (E_RNA) where: Base-Base interactions energy: -38.219 where: short stacking energy: -38.219 Base-Backbone interact. energy: 0.452 local terms energy: -72.785811 where: bonds (distance) C4'-P energy: -17.274 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -21.123 flat angles P-C4'-P energy: -5.268 tors. eta vs tors. theta energy: -5.695 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: 10, replica: 1 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -122.340839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -122.340839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -122.340839 (E_RNA) where: Base-Base interactions energy: -43.491 where: short stacking energy: -43.465 Base-Backbone interact. energy: -0.069 local terms energy: -78.780445 where: bonds (distance) C4'-P energy: -21.127 bonds (distance) P-C4' energy: -23.071 flat angles C4'-P-C4' energy: -16.783 flat angles P-C4'-P energy: -9.527 tors. eta vs tors. theta energy: -8.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -400.424315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.424315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.424315 (E_RNA) where: Base-Base interactions energy: -269.021 where: short stacking energy: -118.400 Base-Backbone interact. energy: -0.016 local terms energy: -131.387654 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -24.830 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -37.670 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: 7 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -389.439509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.439509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.439509 (E_RNA) where: Base-Base interactions energy: -258.911 where: short stacking energy: -117.337 Base-Backbone interact. energy: -0.062 local terms energy: -130.466306 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -28.133 flat angles P-C4'-P energy: -16.373 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: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -375.639859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.639859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.639859 (E_RNA) where: Base-Base interactions energy: -246.991 where: short stacking energy: -113.979 Base-Backbone interact. energy: -0.043 local terms energy: -128.605711 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -23.318 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -366.657082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.657082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.657082 (E_RNA) where: Base-Base interactions energy: -253.552 where: short stacking energy: -118.730 Base-Backbone interact. energy: -0.274 local terms energy: -112.831265 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -15.434 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -15.517 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: 5, replica: 10 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -366.410303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.410303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.410303 (E_RNA) where: Base-Base interactions energy: -242.674 where: short stacking energy: -109.816 Base-Backbone interact. energy: -0.308 local terms energy: -123.428645 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -34.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -352.866884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.866884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.866884 (E_RNA) where: Base-Base interactions energy: -239.789 where: short stacking energy: -104.620 Base-Backbone interact. energy: -0.028 local terms energy: -113.050101 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -24.632 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -30.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -313.449027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.449027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.449027 (E_RNA) where: Base-Base interactions energy: -212.994 where: short stacking energy: -91.516 Base-Backbone interact. energy: 1.454 local terms energy: -101.909106 where: bonds (distance) C4'-P energy: -16.921 bonds (distance) P-C4' energy: -20.244 flat angles C4'-P-C4' energy: -25.226 flat angles P-C4'-P energy: -8.290 tors. eta vs tors. theta energy: -31.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -297.148795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.148795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.148795 (E_RNA) where: Base-Base interactions energy: -203.954 where: short stacking energy: -89.382 Base-Backbone interact. energy: -0.083 local terms energy: -93.111370 where: bonds (distance) C4'-P energy: -16.965 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -17.941 flat angles P-C4'-P energy: -10.825 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: 9, replica: 5 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -105.104525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -105.104525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -105.104525 (E_RNA) where: Base-Base interactions energy: -36.813 where: short stacking energy: -33.698 Base-Backbone interact. energy: 0.880 local terms energy: -69.170753 where: bonds (distance) C4'-P energy: -14.766 bonds (distance) P-C4' energy: -17.723 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -1.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -115.740539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -115.740539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -115.740539 (E_RNA) where: Base-Base interactions energy: -54.247 where: short stacking energy: -40.793 Base-Backbone interact. energy: -1.144 local terms energy: -60.349587 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -16.029 flat angles C4'-P-C4' energy: -16.727 flat angles P-C4'-P energy: -9.110 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: 7 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -384.497467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.497467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.497467 (E_RNA) where: Base-Base interactions energy: -258.635 where: short stacking energy: -114.197 Base-Backbone interact. energy: -0.007 local terms energy: -125.855580 where: bonds (distance) C4'-P energy: -20.464 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -23.792 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -381.725902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.725902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.725902 (E_RNA) where: Base-Base interactions energy: -262.265 where: short stacking energy: -117.459 Base-Backbone interact. energy: -0.326 local terms energy: -119.134576 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -17.531 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: 3, replica: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -375.105903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.105903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.105903 (E_RNA) where: Base-Base interactions energy: -258.030 where: short stacking energy: -110.548 Base-Backbone interact. energy: -0.420 local terms energy: -116.656415 where: bonds (distance) C4'-P energy: -22.715 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -14.315 tors. eta vs tors. theta energy: -35.230 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -383.235479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.235479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.235479 (E_RNA) where: Base-Base interactions energy: -258.824 where: short stacking energy: -112.675 Base-Backbone interact. energy: -0.010 local terms energy: -124.401547 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -25.443 flat angles C4'-P-C4' energy: -26.378 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -33.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -371.570239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.570239 (E_RNA) where: Base-Base interactions energy: -251.105 where: short stacking energy: -116.172 Base-Backbone interact. energy: -0.002 local terms energy: -120.463538 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -34.031 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: 10 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -356.727295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.727295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.727295 (E_RNA) where: Base-Base interactions energy: -244.443 where: short stacking energy: -106.778 Base-Backbone interact. energy: 2.532 local terms energy: -114.815613 where: bonds (distance) C4'-P energy: -24.475 bonds (distance) P-C4' energy: -16.846 flat angles C4'-P-C4' energy: -23.937 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -31.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -305.544449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.544449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.544449 (E_RNA) where: Base-Base interactions energy: -213.993 where: short stacking energy: -92.399 Base-Backbone interact. energy: -0.748 local terms energy: -90.803239 where: bonds (distance) C4'-P energy: -17.643 bonds (distance) P-C4' energy: -15.670 flat angles C4'-P-C4' energy: -20.878 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -22.502 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: 484 Temperature: 1.250000 Total energy: -295.632543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.632543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.632543 (E_RNA) where: Base-Base interactions energy: -187.978 where: short stacking energy: -81.526 Base-Backbone interact. energy: -0.167 local terms energy: -107.486664 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -17.248 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -17.446 tors. eta vs tors. theta energy: -25.097 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: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -108.969138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -108.969138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -108.969138 (E_RNA) where: Base-Base interactions energy: -35.144 where: short stacking energy: -32.723 Base-Backbone interact. energy: -0.023 local terms energy: -73.802512 where: bonds (distance) C4'-P energy: -17.415 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -22.924 flat angles P-C4'-P energy: -9.290 tors. eta vs tors. theta energy: -0.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -107.130210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.130210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.130210 (E_RNA) where: Base-Base interactions energy: -34.690 where: short stacking energy: -33.733 Base-Backbone interact. energy: 0.024 local terms energy: -72.464406 where: bonds (distance) C4'-P energy: -17.152 bonds (distance) P-C4' energy: -21.916 flat angles C4'-P-C4' energy: -22.001 flat angles P-C4'-P energy: -10.787 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -396.902647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.902647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.902647 (E_RNA) where: Base-Base interactions energy: -267.213 where: short stacking energy: -121.934 Base-Backbone interact. energy: -0.001 local terms energy: -129.688749 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -22.111 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -37.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -387.494488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.494488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.494488 (E_RNA) where: Base-Base interactions energy: -259.116 where: short stacking energy: -116.279 Base-Backbone interact. energy: -0.045 local terms energy: -128.333442 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -26.436 flat angles C4'-P-C4' energy: -24.688 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -38.410 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: 3, replica: 6 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -374.040329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.040329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.040329 (E_RNA) where: Base-Base interactions energy: -262.278 where: short stacking energy: -113.406 Base-Backbone interact. energy: 0.021 local terms energy: -111.783068 where: bonds (distance) C4'-P energy: -16.454 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -15.110 tors. eta vs tors. theta energy: -32.323 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: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -374.800097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.800097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.800097 (E_RNA) where: Base-Base interactions energy: -248.931 where: short stacking energy: -110.832 Base-Backbone interact. energy: -0.133 local terms energy: -125.735398 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -18.484 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -355.093046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.093046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.093046 (E_RNA) where: Base-Base interactions energy: -244.544 where: short stacking energy: -106.425 Base-Backbone interact. energy: -0.105 local terms energy: -110.444269 where: bonds (distance) C4'-P energy: -21.751 bonds (distance) P-C4' energy: -18.590 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -31.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -361.272828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.272828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.272828 (E_RNA) where: Base-Base interactions energy: -246.756 where: short stacking energy: -108.663 Base-Backbone interact. energy: 0.292 local terms energy: -114.808623 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -14.584 flat angles C4'-P-C4' energy: -24.627 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -310.963985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.963985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.963985 (E_RNA) where: Base-Base interactions energy: -201.598 where: short stacking energy: -90.040 Base-Backbone interact. energy: -0.216 local terms energy: -109.150022 where: bonds (distance) C4'-P energy: -22.160 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -24.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -295.070192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.070192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.070192 (E_RNA) where: Base-Base interactions energy: -185.766 where: short stacking energy: -93.495 Base-Backbone interact. energy: -0.157 local terms energy: -109.147503 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -15.138 tors. eta vs tors. theta energy: -29.133 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: 1 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -110.492094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.492094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.492094 (E_RNA) where: Base-Base interactions energy: -50.905 where: short stacking energy: -39.044 Base-Backbone interact. energy: -0.845 local terms energy: -58.742663 where: bonds (distance) C4'-P energy: -15.815 bonds (distance) P-C4' energy: -15.977 flat angles C4'-P-C4' energy: -10.789 flat angles P-C4'-P energy: -11.663 tors. eta vs tors. theta energy: -4.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -103.597658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.597658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.597658 (E_RNA) where: Base-Base interactions energy: -30.712 where: short stacking energy: -25.383 Base-Backbone interact. energy: -0.084 local terms energy: -72.801619 where: bonds (distance) C4'-P energy: -20.739 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -17.113 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: 3.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -387.481544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.481544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.481544 (E_RNA) where: Base-Base interactions energy: -258.297 where: short stacking energy: -119.749 Base-Backbone interact. energy: -0.011 local terms energy: -129.173774 where: bonds (distance) C4'-P energy: -22.629 bonds (distance) P-C4' energy: -24.436 flat angles C4'-P-C4' energy: -26.004 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.637 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: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -378.990717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.990717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.990717 (E_RNA) where: Base-Base interactions energy: -257.292 where: short stacking energy: -119.640 Base-Backbone interact. energy: -0.736 local terms energy: -120.962931 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -23.177 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -31.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -373.526197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.526197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.526197 (E_RNA) where: Base-Base interactions energy: -251.608 where: short stacking energy: -116.287 Base-Backbone interact. energy: -0.012 local terms energy: -121.906589 where: bonds (distance) C4'-P energy: -18.955 bonds (distance) P-C4' energy: -24.180 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -373.456394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.456394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.456394 (E_RNA) where: Base-Base interactions energy: -251.300 where: short stacking energy: -116.927 Base-Backbone interact. energy: -0.178 local terms energy: -121.978435 where: bonds (distance) C4'-P energy: -22.438 bonds (distance) P-C4' energy: -23.056 flat angles C4'-P-C4' energy: -23.402 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -36.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -360.878400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.878400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.878400 (E_RNA) where: Base-Base interactions energy: -259.191 where: short stacking energy: -109.461 Base-Backbone interact. energy: -0.367 local terms energy: -101.319759 where: bonds (distance) C4'-P energy: -14.758 bonds (distance) P-C4' energy: -17.882 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -10.537 tors. eta vs tors. theta energy: -31.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -351.412116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.412116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.412116 (E_RNA) where: Base-Base interactions energy: -244.237 where: short stacking energy: -100.106 Base-Backbone interact. energy: -1.259 local terms energy: -105.915484 where: bonds (distance) C4'-P energy: -17.751 bonds (distance) P-C4' energy: -13.648 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -16.062 tors. eta vs tors. theta energy: -31.745 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: 486 Temperature: 1.200000 Total energy: -350.789564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.789564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.789564 (E_RNA) where: Base-Base interactions energy: -247.202 where: short stacking energy: -111.329 Base-Backbone interact. energy: -0.010 local terms energy: -103.577497 where: bonds (distance) C4'-P energy: -16.464 bonds (distance) P-C4' energy: -14.366 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -12.611 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -285.377467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.377467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.377467 (E_RNA) where: Base-Base interactions energy: -191.708 where: short stacking energy: -80.910 Base-Backbone interact. energy: -0.084 local terms energy: -93.584957 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -14.574 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -22.856 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: 5 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -116.060533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.060533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.060533 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -38.255 Base-Backbone interact. energy: 0.216 local terms energy: -68.639637 where: bonds (distance) C4'-P energy: -20.815 bonds (distance) P-C4' energy: -16.554 flat angles C4'-P-C4' energy: -20.319 flat angles P-C4'-P energy: -11.366 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: 1 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -104.771011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.771011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.771011 (E_RNA) where: Base-Base interactions energy: -37.371 where: short stacking energy: -30.310 Base-Backbone interact. energy: -0.196 local terms energy: -67.204008 where: bonds (distance) C4'-P energy: -21.776 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -14.875 flat angles P-C4'-P energy: -12.642 tors. eta vs tors. theta energy: 1.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -389.159675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.159675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.159675 (E_RNA) where: Base-Base interactions energy: -263.080 where: short stacking energy: -119.659 Base-Backbone interact. energy: -0.000 local terms energy: -126.079579 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -27.475 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -35.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -399.014797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.014797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.014797 (E_RNA) where: Base-Base interactions energy: -262.801 where: short stacking energy: -122.338 Base-Backbone interact. energy: -0.051 local terms energy: -136.162167 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.828 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: 3, replica: 2 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -373.619709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.619709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.619709 (E_RNA) where: Base-Base interactions energy: -251.764 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.010 local terms energy: -121.845846 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -23.583 flat angles C4'-P-C4' energy: -21.226 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -36.235 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: 10 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -372.950470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.950470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.950470 (E_RNA) where: Base-Base interactions energy: -252.565 where: short stacking energy: -108.871 Base-Backbone interact. energy: -0.832 local terms energy: -119.553121 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -22.839 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -36.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -364.949358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.949358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.949358 (E_RNA) where: Base-Base interactions energy: -248.722 where: short stacking energy: -111.450 Base-Backbone interact. energy: -0.018 local terms energy: -116.208379 where: bonds (distance) C4'-P energy: -21.073 bonds (distance) P-C4' energy: -17.194 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -34.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -345.246694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.246694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.246694 (E_RNA) where: Base-Base interactions energy: -235.215 where: short stacking energy: -96.448 Base-Backbone interact. energy: -1.049 local terms energy: -108.982058 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -19.194 flat angles C4'-P-C4' energy: -23.048 flat angles P-C4'-P energy: -16.387 tors. eta vs tors. theta energy: -29.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -309.702310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.702310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.702310 (E_RNA) where: Base-Base interactions energy: -208.613 where: short stacking energy: -87.655 Base-Backbone interact. energy: 0.105 local terms energy: -101.194545 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -19.041 flat angles C4'-P-C4' energy: -18.521 flat angles P-C4'-P energy: -12.015 tors. eta vs tors. theta energy: -28.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -254.696384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.696384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.696384 (E_RNA) where: Base-Base interactions energy: -161.438 where: short stacking energy: -72.153 Base-Backbone interact. energy: -0.327 local terms energy: -92.931670 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -12.976 flat angles P-C4'-P energy: -13.885 tors. eta vs tors. theta energy: -17.643 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: 5 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -110.061738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.061738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.061738 (E_RNA) where: Base-Base interactions energy: -48.017 where: short stacking energy: -40.262 Base-Backbone interact. energy: 0.136 local terms energy: -62.180200 where: bonds (distance) C4'-P energy: -17.851 bonds (distance) P-C4' energy: -17.978 flat angles C4'-P-C4' energy: -15.509 flat angles P-C4'-P energy: -8.563 tors. eta vs tors. theta energy: -2.279 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: 487 Temperature: 1.350000 Total energy: -103.315886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.315886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.315886 (E_RNA) where: Base-Base interactions energy: -31.573 where: short stacking energy: -28.684 Base-Backbone interact. energy: -0.393 local terms energy: -71.349342 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -22.028 flat angles C4'-P-C4' energy: -15.590 flat angles P-C4'-P energy: -12.356 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: 7 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -401.669828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.669828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.669828 (E_RNA) where: Base-Base interactions energy: -273.669 where: short stacking energy: -118.311 Base-Backbone interact. energy: -0.296 local terms energy: -127.704413 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -37.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -391.102611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.102611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.102611 (E_RNA) where: Base-Base interactions energy: -261.076 where: short stacking energy: -114.920 Base-Backbone interact. energy: 0.578 local terms energy: -130.604457 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.623 flat angles C4'-P-C4' energy: -27.866 flat angles P-C4'-P energy: -19.587 tors. eta vs tors. theta energy: -38.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -379.148202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.148202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.148202 (E_RNA) where: Base-Base interactions energy: -262.675 where: short stacking energy: -111.313 Base-Backbone interact. energy: -0.464 local terms energy: -116.009088 where: bonds (distance) C4'-P energy: -24.088 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -23.471 flat angles P-C4'-P energy: -12.274 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -366.237347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.237347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.237347 (E_RNA) where: Base-Base interactions energy: -248.185 where: short stacking energy: -108.278 Base-Backbone interact. energy: -0.075 local terms energy: -117.977618 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -28.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -366.771347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.771347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.771347 (E_RNA) where: Base-Base interactions energy: -252.697 where: short stacking energy: -116.560 Base-Backbone interact. energy: 0.757 local terms energy: -114.831308 where: bonds (distance) C4'-P energy: -19.552 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -25.367 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -337.400935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.400935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.400935 (E_RNA) where: Base-Base interactions energy: -231.237 where: short stacking energy: -100.831 Base-Backbone interact. energy: -0.002 local terms energy: -106.161905 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -20.304 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -14.388 tors. eta vs tors. theta energy: -25.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -274.186578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.186578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.186578 (E_RNA) where: Base-Base interactions energy: -184.210 where: short stacking energy: -77.532 Base-Backbone interact. energy: -0.065 local terms energy: -89.912110 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -17.396 flat angles C4'-P-C4' energy: -17.349 flat angles P-C4'-P energy: -11.838 tors. eta vs tors. theta energy: -22.900 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: 488 Temperature: 1.250000 Total energy: -245.437918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.437918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.437918 (E_RNA) where: Base-Base interactions energy: -153.403 where: short stacking energy: -68.192 Base-Backbone interact. energy: -0.163 local terms energy: -91.872501 where: bonds (distance) C4'-P energy: -17.302 bonds (distance) P-C4' energy: -21.091 flat angles C4'-P-C4' energy: -21.846 flat angles P-C4'-P energy: -9.444 tors. eta vs tors. theta energy: -22.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -114.397091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.397091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.397091 (E_RNA) where: Base-Base interactions energy: -35.189 where: short stacking energy: -33.415 Base-Backbone interact. energy: -0.336 local terms energy: -78.871591 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -22.458 flat angles P-C4'-P energy: -9.842 tors. eta vs tors. theta energy: -6.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -113.234406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -113.234406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -113.234406 (E_RNA) where: Base-Base interactions energy: -47.779 where: short stacking energy: -34.857 Base-Backbone interact. energy: -0.156 local terms energy: -65.298985 where: bonds (distance) C4'-P energy: -11.864 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -18.446 flat angles P-C4'-P energy: -9.885 tors. eta vs tors. theta energy: -4.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -380.015136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.015136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.015136 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -106.749 Base-Backbone interact. energy: -0.772 local terms energy: -120.684402 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -23.298 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -11.991 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: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -398.093213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.093213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.093213 (E_RNA) where: Base-Base interactions energy: -274.929 where: short stacking energy: -124.118 Base-Backbone interact. energy: -0.042 local terms energy: -123.122456 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -35.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -373.407798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.407798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.407798 (E_RNA) where: Base-Base interactions energy: -249.741 where: short stacking energy: -104.046 Base-Backbone interact. energy: 0.624 local terms energy: -124.290112 where: bonds (distance) C4'-P energy: -27.388 bonds (distance) P-C4' energy: -20.427 flat angles C4'-P-C4' energy: -24.958 flat angles P-C4'-P energy: -18.504 tors. eta vs tors. theta energy: -33.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -374.525431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.525431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.525431 (E_RNA) where: Base-Base interactions energy: -255.128 where: short stacking energy: -118.742 Base-Backbone interact. energy: -0.218 local terms energy: -119.179867 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -18.529 tors. eta vs tors. theta energy: -37.123 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -358.280017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.280017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.280017 (E_RNA) where: Base-Base interactions energy: -240.155 where: short stacking energy: -109.286 Base-Backbone interact. energy: -0.192 local terms energy: -117.932767 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -19.900 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -33.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -320.061911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.061911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.061911 (E_RNA) where: Base-Base interactions energy: -220.865 where: short stacking energy: -89.761 Base-Backbone interact. energy: -0.219 local terms energy: -98.977546 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -10.296 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -291.776528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.776528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.776528 (E_RNA) where: Base-Base interactions energy: -185.693 where: short stacking energy: -69.519 Base-Backbone interact. energy: -0.104 local terms energy: -105.979389 where: bonds (distance) C4'-P energy: -23.278 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -21.178 flat angles P-C4'-P energy: -13.936 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -228.871046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.871046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.871046 (E_RNA) where: Base-Base interactions energy: -149.283 where: short stacking energy: -64.069 Base-Backbone interact. energy: 0.412 local terms energy: -79.999730 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -17.725 flat angles C4'-P-C4' energy: -15.795 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: -12.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -107.769289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -107.769289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -107.769289 (E_RNA) where: Base-Base interactions energy: -40.355 where: short stacking energy: -31.285 Base-Backbone interact. energy: 0.115 local terms energy: -67.529741 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -15.554 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: 2.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -117.063491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.063491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.063491 (E_RNA) where: Base-Base interactions energy: -47.570 where: short stacking energy: -23.384 Base-Backbone interact. energy: 1.855 local terms energy: -71.348957 where: bonds (distance) C4'-P energy: -22.736 bonds (distance) P-C4' energy: -23.994 flat angles C4'-P-C4' energy: -22.165 flat angles P-C4'-P energy: -9.915 tors. eta vs tors. theta energy: 7.461 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: 490 Temperature: 0.900000 Total energy: -396.150210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.150210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.150210 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -120.128 Base-Backbone interact. energy: -0.711 local terms energy: -131.340327 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -384.605676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.605676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.605676 (E_RNA) where: Base-Base interactions energy: -258.256 where: short stacking energy: -118.195 Base-Backbone interact. energy: -0.306 local terms energy: -126.043827 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -25.624 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -33.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -374.373842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.373842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.373842 (E_RNA) where: Base-Base interactions energy: -245.085 where: short stacking energy: -112.262 Base-Backbone interact. energy: -0.529 local terms energy: -128.759815 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -18.342 tors. eta vs tors. theta energy: -32.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -368.192543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.192543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.192543 (E_RNA) where: Base-Base interactions energy: -250.214 where: short stacking energy: -108.436 Base-Backbone interact. energy: -0.036 local terms energy: -117.942994 where: bonds (distance) C4'-P energy: -18.935 bonds (distance) P-C4' energy: -19.676 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -20.543 tors. eta vs tors. theta energy: -33.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -351.935452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.935452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.935452 (E_RNA) where: Base-Base interactions energy: -244.346 where: short stacking energy: -108.350 Base-Backbone interact. energy: -0.011 local terms energy: -107.578340 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -13.113 tors. eta vs tors. theta energy: -34.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -355.024561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.024561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.024561 (E_RNA) where: Base-Base interactions energy: -244.266 where: short stacking energy: -102.009 Base-Backbone interact. energy: -0.187 local terms energy: -110.570680 where: bonds (distance) C4'-P energy: -20.954 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -18.245 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -286.733391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.733391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.733391 (E_RNA) where: Base-Base interactions energy: -192.019 where: short stacking energy: -79.223 Base-Backbone interact. energy: -0.307 local terms energy: -94.407318 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -14.766 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -306.341008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.341008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.341008 (E_RNA) where: Base-Base interactions energy: -214.030 where: short stacking energy: -87.594 Base-Backbone interact. energy: -0.343 local terms energy: -91.967857 where: bonds (distance) C4'-P energy: -13.347 bonds (distance) P-C4' energy: -18.647 flat angles C4'-P-C4' energy: -18.757 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -27.281 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: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -116.583122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -116.583122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -116.583122 (E_RNA) where: Base-Base interactions energy: -41.492 where: short stacking energy: -29.221 Base-Backbone interact. energy: 0.047 local terms energy: -75.137865 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -16.470 flat angles P-C4'-P energy: -11.356 tors. eta vs tors. theta energy: -4.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -103.407996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -103.407996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -103.407996 (E_RNA) where: Base-Base interactions energy: -38.402 where: short stacking energy: -31.806 Base-Backbone interact. energy: 0.842 local terms energy: -65.848117 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -20.707 flat angles P-C4'-P energy: 1.637 tors. eta vs tors. theta energy: -3.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -398.276584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.276584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.276584 (E_RNA) where: Base-Base interactions energy: -266.237 where: short stacking energy: -120.835 Base-Backbone interact. energy: -1.287 local terms energy: -130.752483 where: bonds (distance) C4'-P energy: -21.503 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -22.584 tors. eta vs tors. theta energy: -37.897 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: 2, replica: 9 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -385.148272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.148272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.148272 (E_RNA) where: Base-Base interactions energy: -263.637 where: short stacking energy: -116.545 Base-Backbone interact. energy: 0.629 local terms energy: -122.139576 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -17.739 tors. eta vs tors. theta energy: -37.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -376.551881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.551881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.551881 (E_RNA) where: Base-Base interactions energy: -253.067 where: short stacking energy: -120.147 Base-Backbone interact. energy: -0.078 local terms energy: -123.406106 where: bonds (distance) C4'-P energy: -21.519 bonds (distance) P-C4' energy: -22.643 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -375.234918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.234918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.234918 (E_RNA) where: Base-Base interactions energy: -262.873 where: short stacking energy: -118.387 Base-Backbone interact. energy: -0.002 local terms energy: -112.359770 where: bonds (distance) C4'-P energy: -19.553 bonds (distance) P-C4' energy: -15.306 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -352.027915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.027915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.027915 (E_RNA) where: Base-Base interactions energy: -242.173 where: short stacking energy: -95.268 Base-Backbone interact. energy: -0.051 local terms energy: -109.803727 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -28.166 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: 8 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -364.680348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.680348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.680348 (E_RNA) where: Base-Base interactions energy: -258.667 where: short stacking energy: -110.784 Base-Backbone interact. energy: -0.010 local terms energy: -106.003217 where: bonds (distance) C4'-P energy: -20.160 bonds (distance) P-C4' energy: -14.802 flat angles C4'-P-C4' energy: -21.560 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -35.506 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: 7, replica: 3 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -296.156888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.156888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.156888 (E_RNA) where: Base-Base interactions energy: -192.096 where: short stacking energy: -75.315 Base-Backbone interact. energy: -0.220 local terms energy: -103.840482 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -17.285 flat angles C4'-P-C4' energy: -25.431 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -21.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -341.807422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.807422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.807422 (E_RNA) where: Base-Base interactions energy: -241.511 where: short stacking energy: -109.368 Base-Backbone interact. energy: -0.599 local terms energy: -99.696804 where: bonds (distance) C4'-P energy: -16.446 bonds (distance) P-C4' energy: -20.044 flat angles C4'-P-C4' energy: -18.553 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -31.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -117.827088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -117.827088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -117.827088 (E_RNA) where: Base-Base interactions energy: -47.109 where: short stacking energy: -33.461 Base-Backbone interact. energy: 1.049 local terms energy: -71.767049 where: bonds (distance) C4'-P energy: -21.046 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -15.931 flat angles P-C4'-P energy: -8.342 tors. eta vs tors. theta energy: -3.651 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: 1 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -119.997761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -119.997761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -119.997761 (E_RNA) where: Base-Base interactions energy: -44.868 where: short stacking energy: -34.991 Base-Backbone interact. energy: 0.237 local terms energy: -75.367314 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -14.890 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -394.397051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.397051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.397051 (E_RNA) where: Base-Base interactions energy: -263.087 where: short stacking energy: -117.236 Base-Backbone interact. energy: -0.042 local terms energy: -131.268346 where: bonds (distance) C4'-P energy: -19.964 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.026 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -382.136066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.136066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.136066 (E_RNA) where: Base-Base interactions energy: -260.671 where: short stacking energy: -122.378 Base-Backbone interact. energy: 0.286 local terms energy: -121.750797 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -28.196 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -34.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -371.980229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.980229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.980229 (E_RNA) where: Base-Base interactions energy: -248.686 where: short stacking energy: -110.462 Base-Backbone interact. energy: -0.261 local terms energy: -123.033820 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -23.928 flat angles C4'-P-C4' energy: -26.423 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -34.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -365.674326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.674326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.674326 (E_RNA) where: Base-Base interactions energy: -253.878 where: short stacking energy: -114.600 Base-Backbone interact. energy: -0.121 local terms energy: -111.675486 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -15.580 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -34.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -364.489819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.489819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.489819 (E_RNA) where: Base-Base interactions energy: -259.860 where: short stacking energy: -114.956 Base-Backbone interact. energy: -0.205 local terms energy: -104.424976 where: bonds (distance) C4'-P energy: -19.390 bonds (distance) P-C4' energy: -11.010 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -30.865 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: 6, replica: 10 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -356.268921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.268921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.268921 (E_RNA) where: Base-Base interactions energy: -245.339 where: short stacking energy: -114.280 Base-Backbone interact. energy: 0.696 local terms energy: -111.626269 where: bonds (distance) C4'-P energy: -16.380 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -23.062 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -341.967560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.967560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.967560 (E_RNA) where: Base-Base interactions energy: -237.549 where: short stacking energy: -97.813 Base-Backbone interact. energy: -0.109 local terms energy: -104.310397 where: bonds (distance) C4'-P energy: -21.979 bonds (distance) P-C4' energy: -11.526 flat angles C4'-P-C4' energy: -22.277 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -32.467 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: 492 Temperature: 1.250000 Total energy: -331.193236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.193236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.193236 (E_RNA) where: Base-Base interactions energy: -231.466 where: short stacking energy: -98.328 Base-Backbone interact. energy: -0.020 local terms energy: -99.707240 where: bonds (distance) C4'-P energy: -14.633 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -13.275 tors. eta vs tors. theta energy: -28.922 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: 1 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -125.296255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -125.296255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -125.296255 (E_RNA) where: Base-Base interactions energy: -43.186 where: short stacking energy: -43.186 Base-Backbone interact. energy: -0.400 local terms energy: -81.710554 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -18.438 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -10.455 tors. eta vs tors. theta energy: -8.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -111.059329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -111.059329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -111.059329 (E_RNA) where: Base-Base interactions energy: -45.114 where: short stacking energy: -36.724 Base-Backbone interact. energy: -0.130 local terms energy: -65.816037 where: bonds (distance) C4'-P energy: -19.511 bonds (distance) P-C4' energy: -19.033 flat angles C4'-P-C4' energy: -17.208 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -3.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -392.209900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.209900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.209900 (E_RNA) where: Base-Base interactions energy: -262.472 where: short stacking energy: -119.283 Base-Backbone interact. energy: -0.015 local terms energy: -129.722913 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -387.656784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.656784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.656784 (E_RNA) where: Base-Base interactions energy: -259.273 where: short stacking energy: -124.455 Base-Backbone interact. energy: -0.042 local terms energy: -128.342544 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -383.204284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.204284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.204284 (E_RNA) where: Base-Base interactions energy: -263.981 where: short stacking energy: -123.336 Base-Backbone interact. energy: -0.000 local terms energy: -119.222852 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -17.705 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -370.911693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.911693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.911693 (E_RNA) where: Base-Base interactions energy: -252.908 where: short stacking energy: -114.187 Base-Backbone interact. energy: -0.343 local terms energy: -117.660037 where: bonds (distance) C4'-P energy: -18.193 bonds (distance) P-C4' energy: -24.894 flat angles C4'-P-C4' energy: -22.758 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -33.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -357.192228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.192228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.192228 (E_RNA) where: Base-Base interactions energy: -237.610 where: short stacking energy: -104.785 Base-Backbone interact. energy: -0.672 local terms energy: -118.910107 where: bonds (distance) C4'-P energy: -23.473 bonds (distance) P-C4' energy: -20.512 flat angles C4'-P-C4' energy: -24.155 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -35.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -360.029435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.029435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.029435 (E_RNA) where: Base-Base interactions energy: -248.950 where: short stacking energy: -103.722 Base-Backbone interact. energy: -0.097 local terms energy: -110.983154 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -18.838 flat angles C4'-P-C4' energy: -17.703 flat angles P-C4'-P energy: -19.575 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: 7, replica: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -339.280688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.280688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.280688 (E_RNA) where: Base-Base interactions energy: -228.046 where: short stacking energy: -107.756 Base-Backbone interact. energy: -0.016 local terms energy: -111.218786 where: bonds (distance) C4'-P energy: -13.906 bonds (distance) P-C4' energy: -18.701 flat angles C4'-P-C4' energy: -23.814 flat angles P-C4'-P energy: -19.299 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: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -350.405008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.405008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.405008 (E_RNA) where: Base-Base interactions energy: -237.870 where: short stacking energy: -105.700 Base-Backbone interact. energy: -0.061 local terms energy: -112.473416 where: bonds (distance) C4'-P energy: -18.566 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -19.815 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -31.385 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: 1 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -112.698537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -112.698537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -112.698537 (E_RNA) where: Base-Base interactions energy: -35.153 where: short stacking energy: -34.166 Base-Backbone interact. energy: 0.551 local terms energy: -78.096387 where: bonds (distance) C4'-P energy: -20.245 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -18.854 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -3.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -104.530657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.530657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.530657 (E_RNA) where: Base-Base interactions energy: -30.979 where: short stacking energy: -24.901 Base-Backbone interact. energy: -0.140 local terms energy: -73.411450 where: bonds (distance) C4'-P energy: -15.081 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -16.524 flat angles P-C4'-P energy: -16.363 tors. eta vs tors. theta energy: -2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -386.968386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.968386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.968386 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -123.588 Base-Backbone interact. energy: -0.912 local terms energy: -119.574741 where: bonds (distance) C4'-P energy: -23.091 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -23.116 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -31.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -388.018571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.018571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.018571 (E_RNA) where: Base-Base interactions energy: -258.045 where: short stacking energy: -118.843 Base-Backbone interact. energy: -0.448 local terms energy: -129.525412 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -21.463 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -382.656470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.656470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.656470 (E_RNA) where: Base-Base interactions energy: -265.922 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.632 local terms energy: -116.102210 where: bonds (distance) C4'-P energy: -24.771 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -19.797 flat angles P-C4'-P energy: -15.672 tors. eta vs tors. theta energy: -38.684 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: 4, replica: 2 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -370.126429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.126429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.126429 (E_RNA) where: Base-Base interactions energy: -249.047 where: short stacking energy: -112.368 Base-Backbone interact. energy: -0.469 local terms energy: -120.610076 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -18.150 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.626 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -369.125906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.125906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.125906 (E_RNA) where: Base-Base interactions energy: -246.488 where: short stacking energy: -110.504 Base-Backbone interact. energy: -0.008 local terms energy: -122.630489 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.645 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: 10 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -351.247522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.247522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.247522 (E_RNA) where: Base-Base interactions energy: -239.496 where: short stacking energy: -108.254 Base-Backbone interact. energy: -0.416 local terms energy: -111.335684 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -18.128 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -33.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -361.211590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.211590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.211590 (E_RNA) where: Base-Base interactions energy: -245.099 where: short stacking energy: -109.013 Base-Backbone interact. energy: -0.281 local terms energy: -115.831531 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -23.407 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -16.214 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: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -330.790434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.790434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.790434 (E_RNA) where: Base-Base interactions energy: -214.234 where: short stacking energy: -89.518 Base-Backbone interact. energy: -0.840 local terms energy: -115.716798 where: bonds (distance) C4'-P energy: -20.072 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -21.483 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -31.425 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: 1 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -106.860125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -106.860125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -106.860125 (E_RNA) where: Base-Base interactions energy: -29.804 where: short stacking energy: -25.719 Base-Backbone interact. energy: 2.377 local terms energy: -79.432851 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -23.309 flat angles P-C4'-P energy: -12.803 tors. eta vs tors. theta energy: 2.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -98.479306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.479306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.479306 (E_RNA) where: Base-Base interactions energy: -34.808 where: short stacking energy: -33.087 Base-Backbone interact. energy: 0.048 local terms energy: -63.719400 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -16.302 flat angles C4'-P-C4' energy: -20.444 flat angles P-C4'-P energy: -13.506 tors. eta vs tors. theta energy: 8.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -391.623385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.623385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.623385 (E_RNA) where: Base-Base interactions energy: -265.509 where: short stacking energy: -117.053 Base-Backbone interact. energy: 0.124 local terms energy: -126.238303 where: bonds (distance) C4'-P energy: -20.627 bonds (distance) P-C4' energy: -25.992 flat angles C4'-P-C4' energy: -26.680 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -32.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -383.978952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.978952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.978952 (E_RNA) where: Base-Base interactions energy: -253.274 where: short stacking energy: -117.870 Base-Backbone interact. energy: -0.095 local terms energy: -130.609178 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -17.558 tors. eta vs tors. theta energy: -39.173 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: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -373.816766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.816766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.816766 (E_RNA) where: Base-Base interactions energy: -251.874 where: short stacking energy: -108.908 Base-Backbone interact. energy: 0.835 local terms energy: -122.777653 where: bonds (distance) C4'-P energy: -23.480 bonds (distance) P-C4' energy: -21.840 flat angles C4'-P-C4' energy: -25.983 flat angles P-C4'-P energy: -17.305 tors. eta vs tors. theta energy: -34.170 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: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -353.560889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.560889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.560889 (E_RNA) where: Base-Base interactions energy: -236.218 where: short stacking energy: -109.483 Base-Backbone interact. energy: -0.200 local terms energy: -117.142379 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -20.523 flat angles C4'-P-C4' energy: -26.313 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: -32.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -354.020358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.020358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.020358 (E_RNA) where: Base-Base interactions energy: -238.507 where: short stacking energy: -109.948 Base-Backbone interact. energy: -0.008 local terms energy: -115.506186 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -338.407431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.407431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.407431 (E_RNA) where: Base-Base interactions energy: -229.920 where: short stacking energy: -92.933 Base-Backbone interact. energy: -0.128 local terms energy: -108.359856 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -19.535 flat angles P-C4'-P energy: -16.508 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: 7, replica: 10 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -343.576266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.576266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.576266 (E_RNA) where: Base-Base interactions energy: -234.729 where: short stacking energy: -103.203 Base-Backbone interact. energy: -1.298 local terms energy: -107.549152 where: bonds (distance) C4'-P energy: -26.963 bonds (distance) P-C4' energy: -16.807 flat angles C4'-P-C4' energy: -14.404 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -36.191 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: 4 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -299.524221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.524221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.524221 (E_RNA) where: Base-Base interactions energy: -197.755 where: short stacking energy: -89.636 Base-Backbone interact. energy: -0.110 local terms energy: -101.659850 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -19.272 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -123.494130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.494130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.494130 (E_RNA) where: Base-Base interactions energy: -55.219 where: short stacking energy: -34.304 Base-Backbone interact. energy: -0.603 local terms energy: -67.672014 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -21.502 flat angles C4'-P-C4' energy: -21.749 flat angles P-C4'-P energy: -3.568 tors. eta vs tors. theta energy: 2.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -110.136880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -110.136880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -110.136880 (E_RNA) where: Base-Base interactions energy: -31.178 where: short stacking energy: -30.844 Base-Backbone interact. energy: -0.442 local terms energy: -78.515982 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -19.444 flat angles C4'-P-C4' energy: -13.476 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -9.987 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: 1, replica: 8 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -388.056327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.056327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.056327 (E_RNA) where: Base-Base interactions energy: -260.752 where: short stacking energy: -119.390 Base-Backbone interact. energy: -0.321 local terms energy: -126.983438 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -379.927141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.927141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.927141 (E_RNA) where: Base-Base interactions energy: -255.563 where: short stacking energy: -112.696 Base-Backbone interact. energy: -0.624 local terms energy: -123.740330 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -20.515 flat angles P-C4'-P energy: -19.931 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: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -381.821391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.821391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.821391 (E_RNA) where: Base-Base interactions energy: -260.352 where: short stacking energy: -116.539 Base-Backbone interact. energy: 0.152 local terms energy: -121.621854 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -23.308 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -359.386667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.386667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.386667 (E_RNA) where: Base-Base interactions energy: -246.379 where: short stacking energy: -107.931 Base-Backbone interact. energy: -0.376 local terms energy: -112.631535 where: bonds (distance) C4'-P energy: -21.832 bonds (distance) P-C4' energy: -17.179 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -30.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -360.865988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.865988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.865988 (E_RNA) where: Base-Base interactions energy: -244.097 where: short stacking energy: -111.632 Base-Backbone interact. energy: -0.044 local terms energy: -116.725633 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -15.563 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -32.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -315.959889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.959889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.959889 (E_RNA) where: Base-Base interactions energy: -211.786 where: short stacking energy: -91.289 Base-Backbone interact. energy: 0.557 local terms energy: -104.730955 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -23.976 flat angles C4'-P-C4' energy: -21.255 flat angles P-C4'-P energy: -14.947 tors. eta vs tors. theta energy: -26.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -341.995011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.995011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.995011 (E_RNA) where: Base-Base interactions energy: -235.522 where: short stacking energy: -106.403 Base-Backbone interact. energy: -0.230 local terms energy: -106.242432 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -18.350 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -30.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -289.109633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.109633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.109633 (E_RNA) where: Base-Base interactions energy: -189.085 where: short stacking energy: -80.963 Base-Backbone interact. energy: -0.117 local terms energy: -99.908398 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -18.077 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -23.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -126.416017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -126.416017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -126.416017 (E_RNA) where: Base-Base interactions energy: -46.932 where: short stacking energy: -46.932 Base-Backbone interact. energy: 0.436 local terms energy: -79.920262 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -18.967 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -5.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -98.638947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -98.638947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.638947 (E_RNA) where: Base-Base interactions energy: -38.260 where: short stacking energy: -30.825 Base-Backbone interact. energy: -0.042 local terms energy: -60.337119 where: bonds (distance) C4'-P energy: -12.758 bonds (distance) P-C4' energy: -22.293 flat angles C4'-P-C4' energy: -15.618 flat angles P-C4'-P energy: -9.667 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: 1, replica: 8 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -395.168603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.168603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.168603 (E_RNA) where: Base-Base interactions energy: -265.779 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.019 local terms energy: -129.370269 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -24.323 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -39.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -391.324888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.324888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324888 (E_RNA) where: Base-Base interactions energy: -264.560 where: short stacking energy: -121.614 Base-Backbone interact. energy: -0.239 local terms energy: -126.525655 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -22.775 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -38.642 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: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -369.527892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.527892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.527892 (E_RNA) where: Base-Base interactions energy: -257.977 where: short stacking energy: -115.058 Base-Backbone interact. energy: -0.591 local terms energy: -110.960696 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -25.896 flat angles P-C4'-P energy: -13.762 tors. eta vs tors. theta energy: -31.547 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: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -362.119062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.119062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.119062 (E_RNA) where: Base-Base interactions energy: -240.886 where: short stacking energy: -109.150 Base-Backbone interact. energy: -1.098 local terms energy: -120.135388 where: bonds (distance) C4'-P energy: -23.455 bonds (distance) P-C4' energy: -23.010 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -12.581 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -362.684450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.684450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.684450 (E_RNA) where: Base-Base interactions energy: -241.250 where: short stacking energy: -112.140 Base-Backbone interact. energy: -0.028 local terms energy: -121.406353 where: bonds (distance) C4'-P energy: -19.858 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -18.812 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: 10 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -355.832455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.832455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.832455 (E_RNA) where: Base-Base interactions energy: -245.453 where: short stacking energy: -115.892 Base-Backbone interact. energy: -0.034 local terms energy: -110.345223 where: bonds (distance) C4'-P energy: -17.913 bonds (distance) P-C4' energy: -20.091 flat angles C4'-P-C4' energy: -21.266 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -34.346 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: 7, replica: 3 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -310.232973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.232973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.232973 (E_RNA) where: Base-Base interactions energy: -198.590 where: short stacking energy: -93.220 Base-Backbone interact. energy: -0.277 local terms energy: -111.365245 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.942 flat angles C4'-P-C4' energy: -23.818 flat angles P-C4'-P energy: -12.427 tors. eta vs tors. theta energy: -27.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -290.180044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.180044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.180044 (E_RNA) where: Base-Base interactions energy: -183.806 where: short stacking energy: -77.760 Base-Backbone interact. energy: -0.614 local terms energy: -105.759646 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -22.697 flat angles C4'-P-C4' energy: -22.158 flat angles P-C4'-P energy: -12.204 tors. eta vs tors. theta energy: -23.735 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: 5 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -123.551836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -123.551836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -123.551836 (E_RNA) where: Base-Base interactions energy: -36.481 where: short stacking energy: -36.481 Base-Backbone interact. energy: -0.171 local terms energy: -86.900572 where: bonds (distance) C4'-P energy: -15.936 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -16.007 flat angles P-C4'-P energy: -18.305 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -124.606693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -124.606693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -124.606693 (E_RNA) where: Base-Base interactions energy: -43.217 where: short stacking energy: -41.851 Base-Backbone interact. energy: -0.370 local terms energy: -81.019455 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -22.592 flat angles P-C4'-P energy: -4.838 tors. eta vs tors. theta energy: -6.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -390.850258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.850258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.850258 (E_RNA) where: Base-Base interactions energy: -262.250 where: short stacking energy: -122.699 Base-Backbone interact. energy: -0.344 local terms energy: -128.255832 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.525 flat angles C4'-P-C4' energy: -26.439 flat angles P-C4'-P energy: -20.999 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: 2, replica: 8 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -375.219845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.219845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.219845 (E_RNA) where: Base-Base interactions energy: -252.197 where: short stacking energy: -111.420 Base-Backbone interact. energy: -0.567 local terms energy: -122.456199 where: bonds (distance) C4'-P energy: -22.167 bonds (distance) P-C4' energy: -21.818 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -15.848 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: 3, replica: 6 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -375.803312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.803312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.803312 (E_RNA) where: Base-Base interactions energy: -253.576 where: short stacking energy: -114.966 Base-Backbone interact. energy: -0.723 local terms energy: -121.504430 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -16.103 flat angles C4'-P-C4' energy: -26.175 flat angles P-C4'-P energy: -17.093 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -360.919270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.919270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.919270 (E_RNA) where: Base-Base interactions energy: -249.164 where: short stacking energy: -109.880 Base-Backbone interact. energy: -0.035 local terms energy: -111.720604 where: bonds (distance) C4'-P energy: -17.876 bonds (distance) P-C4' energy: -22.166 flat angles C4'-P-C4' energy: -22.128 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -31.593 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: 10 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -367.444692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.444692 (E_RNA) where: Base-Base interactions energy: -251.536 where: short stacking energy: -117.125 Base-Backbone interact. energy: -0.631 local terms energy: -115.278242 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -21.498 flat angles C4'-P-C4' energy: -22.970 flat angles P-C4'-P energy: -15.001 tors. eta vs tors. theta energy: -35.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -361.349279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.349279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.349279 (E_RNA) where: Base-Base interactions energy: -248.057 where: short stacking energy: -104.109 Base-Backbone interact. energy: -0.093 local terms energy: -113.199695 where: bonds (distance) C4'-P energy: -23.517 bonds (distance) P-C4' energy: -16.396 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -30.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -301.074692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.074692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.074692 (E_RNA) where: Base-Base interactions energy: -201.624 where: short stacking energy: -93.210 Base-Backbone interact. energy: 1.750 local terms energy: -101.200479 where: bonds (distance) C4'-P energy: -17.272 bonds (distance) P-C4' energy: -21.201 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -294.904763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.904763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.904763 (E_RNA) where: Base-Base interactions energy: -183.231 where: short stacking energy: -85.807 Base-Backbone interact. energy: -1.195 local terms energy: -110.478821 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -25.526 flat angles C4'-P-C4' energy: -25.394 flat angles P-C4'-P energy: -10.236 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: 9, replica: 5 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -114.123614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.123614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.123614 (E_RNA) where: Base-Base interactions energy: -44.212 where: short stacking energy: -41.329 Base-Backbone interact. energy: -1.209 local terms energy: -68.703144 where: bonds (distance) C4'-P energy: -15.839 bonds (distance) P-C4' energy: -20.659 flat angles C4'-P-C4' energy: -17.939 flat angles P-C4'-P energy: -3.374 tors. eta vs tors. theta energy: -10.892 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: 1 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -96.781855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -96.781855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -96.781855 (E_RNA) where: Base-Base interactions energy: -37.884 where: short stacking energy: -37.884 Base-Backbone interact. energy: -0.456 local terms energy: -58.441431 where: bonds (distance) C4'-P energy: -21.182 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -11.453 flat angles P-C4'-P energy: -7.087 tors. eta vs tors. theta energy: -0.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -387.231705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.231705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.231705 (E_RNA) where: Base-Base interactions energy: -269.940 where: short stacking energy: -123.996 Base-Backbone interact. energy: -0.007 local terms energy: -117.285068 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -19.861 flat angles C4'-P-C4' energy: -21.696 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -390.589517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.589517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.589517 (E_RNA) where: Base-Base interactions energy: -266.114 where: short stacking energy: -125.028 Base-Backbone interact. energy: -0.047 local terms energy: -124.428184 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -23.466 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -13.687 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -390.297310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.297310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.297310 (E_RNA) where: Base-Base interactions energy: -260.639 where: short stacking energy: -113.673 Base-Backbone interact. energy: -0.922 local terms energy: -128.735845 where: bonds (distance) C4'-P energy: -18.797 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -27.920 flat angles P-C4'-P energy: -20.635 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: 4, replica: 10 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -364.967602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.967602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.967602 (E_RNA) where: Base-Base interactions energy: -246.065 where: short stacking energy: -114.694 Base-Backbone interact. energy: -0.097 local terms energy: -118.806093 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -27.457 flat angles P-C4'-P energy: -15.720 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: 9 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -373.788631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.788631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.788631 (E_RNA) where: Base-Base interactions energy: -255.010 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.296 local terms energy: -118.482126 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -22.854 flat angles P-C4'-P energy: -18.230 tors. eta vs tors. theta energy: -32.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -351.866692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.866692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.866692 (E_RNA) where: Base-Base interactions energy: -241.900 where: short stacking energy: -105.476 Base-Backbone interact. energy: -0.587 local terms energy: -109.380402 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -16.154 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: -33.791 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: 4 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -302.996393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.996393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.996393 (E_RNA) where: Base-Base interactions energy: -206.839 where: short stacking energy: -90.605 Base-Backbone interact. energy: -0.456 local terms energy: -95.700885 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -23.678 flat angles C4'-P-C4' energy: -15.623 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -298.024402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.024402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.024402 (E_RNA) where: Base-Base interactions energy: -201.070 where: short stacking energy: -89.393 Base-Backbone interact. energy: -1.149 local terms energy: -95.804921 where: bonds (distance) C4'-P energy: -12.920 bonds (distance) P-C4' energy: -21.939 flat angles C4'-P-C4' energy: -18.600 flat angles P-C4'-P energy: -15.085 tors. eta vs tors. theta energy: -27.261 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: 5 ===================================== Write number: 499 Temperature: 1.300000 Total energy: -114.588886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.588886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.588886 (E_RNA) where: Base-Base interactions energy: -44.459 where: short stacking energy: -40.922 Base-Backbone interact. energy: -0.459 local terms energy: -69.670330 where: bonds (distance) C4'-P energy: -18.746 bonds (distance) P-C4' energy: -21.178 flat angles C4'-P-C4' energy: -17.597 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -1.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 499 Temperature: 1.350000 Total energy: -118.084687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -118.084687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -118.084687 (E_RNA) where: Base-Base interactions energy: -34.597 where: short stacking energy: -25.507 Base-Backbone interact. energy: 0.081 local terms energy: -83.568872 where: bonds (distance) C4'-P energy: -18.898 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -19.366 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -0.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -382.493281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.493281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.493281 (E_RNA) where: Base-Base interactions energy: -259.466 where: short stacking energy: -112.420 Base-Backbone interact. energy: -0.020 local terms energy: -123.007527 where: bonds (distance) C4'-P energy: -22.247 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -16.183 tors. eta vs tors. theta energy: -32.752 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: 500 Temperature: 0.950000 Total energy: -389.420498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.420498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.420498 (E_RNA) where: Base-Base interactions energy: -266.192 where: short stacking energy: -125.548 Base-Backbone interact. energy: -0.294 local terms energy: -122.934278 where: bonds (distance) C4'-P energy: -17.206 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -39.521 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: 3, replica: 10 ===================================== Write number: 500 Temperature: 1.000000 Total energy: -385.538834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.538834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.538834 (E_RNA) where: Base-Base interactions energy: -264.222 where: short stacking energy: -122.790 Base-Backbone interact. energy: -0.750 local terms energy: -120.566294 where: bonds (distance) C4'-P energy: -14.886 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -21.760 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -36.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -368.754041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.754041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.754041 (E_RNA) where: Base-Base interactions energy: -252.399 where: short stacking energy: -108.794 Base-Backbone interact. energy: -0.003 local terms energy: -116.352113 where: bonds (distance) C4'-P energy: -19.352 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -22.987 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -36.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 500 Temperature: 1.100000 Total energy: -369.083823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.083823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.083823 (E_RNA) where: Base-Base interactions energy: -248.764 where: short stacking energy: -109.618 Base-Backbone interact. energy: 0.197 local terms energy: -120.516800 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -24.923 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -29.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -356.393417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.393417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.393417 (E_RNA) where: Base-Base interactions energy: -241.608 where: short stacking energy: -114.125 Base-Backbone interact. energy: -0.490 local terms energy: -114.295847 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -17.565 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: 7, replica: 3 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -299.365892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.365892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.365892 (E_RNA) where: Base-Base interactions energy: -191.310 where: short stacking energy: -82.876 Base-Backbone interact. energy: -0.017 local terms energy: -108.038211 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -20.368 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -302.077857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.077857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.077857 (E_RNA) where: Base-Base interactions energy: -193.772 where: short stacking energy: -86.330 Base-Backbone interact. energy: -0.098 local terms energy: -108.207670 where: bonds (distance) C4'-P energy: -21.306 bonds (distance) P-C4' energy: -17.611 flat angles C4'-P-C4' energy: -25.933 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -26.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 500 Temperature: 1.300000 Total energy: -145.778474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.778474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.778474 (E_RNA) where: Base-Base interactions energy: -53.824 where: short stacking energy: -34.862 Base-Backbone interact. energy: -0.666 local terms energy: -91.288155 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -19.409 flat angles P-C4'-P energy: -16.486 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -104.449558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -104.449558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.449558 (E_RNA) where: Base-Base interactions energy: -44.305 where: short stacking energy: -38.066 Base-Backbone interact. energy: -0.119 local terms energy: -60.026382 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -11.440 flat angles C4'-P-C4' energy: -15.315 flat angles P-C4'-P energy: -7.674 tors. eta vs tors. theta energy: -5.536 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: 8 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -388.643453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.643453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.643453 (E_RNA) where: Base-Base interactions energy: -261.542 where: short stacking energy: -118.756 Base-Backbone interact. energy: -0.305 local terms energy: -126.795906 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -19.141 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: 10 ===================================== Write number: 501 Temperature: 0.950000 Total energy: -397.943815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.943815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.943815 (E_RNA) where: Base-Base interactions energy: -274.460 where: short stacking energy: -126.103 Base-Backbone interact. energy: -0.012 local terms energy: -123.470977 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -16.819 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -37.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -385.395079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.395079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.395079 (E_RNA) where: Base-Base interactions energy: -258.231 where: short stacking energy: -114.392 Base-Backbone interact. energy: -0.001 local terms energy: -127.162989 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -23.164 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -35.479 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: 2 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -359.173331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.173331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.173331 (E_RNA) where: Base-Base interactions energy: -245.804 where: short stacking energy: -112.516 Base-Backbone interact. energy: -0.001 local terms energy: -113.368178 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -20.674 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -11.578 tors. eta vs tors. theta energy: -33.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 501 Temperature: 1.100000 Total energy: -367.775130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.775130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.775130 (E_RNA) where: Base-Base interactions energy: -247.392 where: short stacking energy: -105.974 Base-Backbone interact. energy: -0.082 local terms energy: -120.300688 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -24.676 flat angles C4'-P-C4' energy: -25.418 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -31.424 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: 9 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -342.973974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.973974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.973974 (E_RNA) where: Base-Base interactions energy: -227.650 where: short stacking energy: -100.238 Base-Backbone interact. energy: -0.362 local terms energy: -114.961693 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -21.697 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -26.525 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: 3 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -311.139404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.139404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.139404 (E_RNA) where: Base-Base interactions energy: -205.637 where: short stacking energy: -84.206 Base-Backbone interact. energy: -0.164 local terms energy: -105.337821 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -18.883 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -16.748 tors. eta vs tors. theta energy: -24.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -263.456385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.456385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.456385 (E_RNA) where: Base-Base interactions energy: -188.276 where: short stacking energy: -72.186 Base-Backbone interact. energy: -0.734 local terms energy: -74.446436 where: bonds (distance) C4'-P energy: -16.240 bonds (distance) P-C4' energy: -16.346 flat angles C4'-P-C4' energy: -16.121 flat angles P-C4'-P energy: -8.513 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 501 Temperature: 1.300000 Total energy: -114.427943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -114.427943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -114.427943 (E_RNA) where: Base-Base interactions energy: -55.515 where: short stacking energy: -31.437 Base-Backbone interact. energy: 0.812 local terms energy: -59.724579 where: bonds (distance) C4'-P energy: -15.504 bonds (distance) P-C4' energy: -22.536 flat angles C4'-P-C4' energy: -10.071 flat angles P-C4'-P energy: -7.736 tors. eta vs tors. theta energy: -3.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -99.759026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -99.759026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -99.759026 (E_RNA) where: Base-Base interactions energy: -31.850 where: short stacking energy: -26.065 Base-Backbone interact. energy: -0.439 local terms energy: -67.470931 where: bonds (distance) C4'-P energy: -20.080 bonds (distance) P-C4' energy: -22.725 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: 12.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 8 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 26999237 moves confirmed later: 31994593 all moves confirmed: 58993830 percent of confirmed moves: 7.374229 current total energy: -358.587921 recalc. total energy: -358.587921 replica 10 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 17618816 moves confirmed later: 19659004 all moves confirmed: 37277820 percent of confirmed moves: 4.659727 current total energy: -343.842940 recalc. total energy: -343.842940 replica 7 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 16042278 moves confirmed later: 17635408 all moves confirmed: 33677686 percent of confirmed moves: 4.209711 current total energy: -331.189824 recalc. total energy: -331.189824 replica 2 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 17262750 moves confirmed later: 19295880 all moves confirmed: 36558630 percent of confirmed moves: 4.569829 current total energy: -304.048430 recalc. total energy: -304.048430 replica 6 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 30480000 moves confirmed later: 36494873 all moves confirmed: 66974873 percent of confirmed moves: 8.371859 current total energy: -316.143354 recalc. total energy: -316.143354 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 21940578 moves confirmed later: 25341372 all moves confirmed: 47281950 percent of confirmed moves: 5.910244 current total energy: -258.884654 recalc. total energy: -258.884654 replica 3 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 17784140 moves confirmed later: 20007286 all moves confirmed: 37791426 percent of confirmed moves: 4.723928 current total energy: -239.471491 recalc. total energy: -239.471491 replica 4 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 19549262 moves confirmed later: 22295602 all moves confirmed: 41844864 percent of confirmed moves: 5.230608 current total energy: -154.116772 recalc. total energy: -154.116772 replica 5 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 30169353 moves confirmed later: 36102000 all moves confirmed: 66271353 percent of confirmed moves: 8.283919 current total energy: -46.783612 recalc. total energy: -46.783612 replica 1 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 39194305 moves confirmed later: 47739483 all moves confirmed: 86933788 percent of confirmed moves: 10.866724 current total energy: -32.883489 recalc. total energy: -32.883489 out arg RESULTS//1/aptamer-46eed5dd_01 Time of doing 8000000 iterations: 7042.432 seconds